N-[(2R,3R)-2-ethoxy-1'-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 591182
• Molecular Formular: C27H38N4O3
• Molecular Mass: 466.61562
• Monoisotopic Mass: 466.2943911
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(C(=O)CCc1c(n(nc1C)C)C)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)CCc1c(C)nn(c1C)C)cccc2
• InChI: InChI=1S/C27H38N4O3/c1-6-23(32)28-25-21-10-8-9-11-22(21)27(26(25)34-7-2)14-16-31(17-15-27)24(33)13-12-20-18(3)29-30(5)19(20)4/h8-11,25-26H,6-7,12-17H2,1-5H3,(H,28,32)/t25-,26+/m1/s1
• InChIKey: UJENNBLJCNVABU-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-ethoxy-1'-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-2-ethoxy-1'-[3-(trimethylpyrazol-4-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-{(2R*,3R*)-2-ethoxy-1'-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.416124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3358033
• LogD (pH = 7.4): 2.3382914
• Log P: 2.3383236
• Molar Refractivity: 144.6775 cm^3
• Polarizability: 51.284557 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.16
• LOG S: -6.11
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4