(4S,4aS,8aS)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 623079
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(C(=O)N2[C@@H]3[C@@H]([C@@](CC2)(c2ccccc2)O)CCCC3)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C22H27N3O2/c26-21(19-14-18(23-24-19)15-10-11-15)25-13-12-22(27,16-6-2-1-3-7-16)17-8-4-5-9-20(17)25/h1-3,6-7,14-15,17,20,27H,4-5,8-13H2,(H,23,24)/t17-,20-,22+/m0/s1
• InChIKey: IAOIAVARTIQTEK-RBDMOPTHSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 9.683185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.772038
• LogD (pH = 7.4): 2.7699523
• Log P: 2.7721548
• 摩尔折射率: 104.8699 cm^3
• 极化性: 40.01719 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.8
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3