N-[(2R,3R)-1'-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase ID: 370680
• Molecular Formular: C28H36N2O4
• Molecular Mass: 464.59644
• Monoisotopic Mass: 464.26750764
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(CC2)C/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C/C=C/c1ccc(c(c1)OC)O)cccc2
• InChI: InChI=1S/C28H36N2O4/c1-19(2)27(32)29-25-21-9-5-6-10-22(21)28(26(25)34-4)13-16-30(17-14-28)15-7-8-20-11-12-23(31)24(18-20)33-3/h5-12,18-19,25-26,31H,13-17H2,1-4H3,(H,29,32)/b8-7+/t25-,26+/m1/s1
• InChIKey: HQQLXGDAQQJFAJ-WLGYTFNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• Synonyms: N-{(2R*,3R*)-1'-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.014435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1335329
• LogD (pH = 7.4): 2.8480115
• Log P: 3.9257505
• Molar Refractivity: 135.64 cm^3
• Polarizability: 52.465443 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.3
• LOG S: -5.47
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 4