4-methoxy-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-methylbenzamide

• ChemBase ID: 347680
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: [C@H]1(NC(=O)c2cc(c(cc2)OC)C)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccc(c(c2)C)OC)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H28N2O3/c1-15-14-16(8-9-19(15)27-2)22(26)25-20-17-6-4-5-7-18(17)23(21(20)28-3)10-12-24-13-11-23/h4-9,14,20-21,24H,10-13H2,1-3H3,(H,25,26)/t20-,21+/m1/s1
• InChIKey: QXQXBYKYKVXYAF-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-methylbenzamide
• IUPAC Traditional name: 4-methoxy-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-methylbenzamide
• Synonyms: 4-methoxy-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112521
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3758963
• LogD (pH = 7.4): 0.32415053
• Log P: 2.843262
• Molar Refractivity: 109.9435 cm^3
• Polarizability: 42.52277 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.15
• LOG S: -4.66
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4