(4S,4aS,8aS)-4-phenyl-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-decahydroquinolin-4-ol

• ChemBase编号: 592412
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C1(C(=O)N2[C@@H]3[C@@H]([C@@](CC2)(c2ccccc2)O)CCCC3)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c27-21(22(11-12-22)17-25-15-6-14-24-25)26-16-13-23(28,18-7-2-1-3-8-18)19-9-4-5-10-20(19)26/h1-3,6-8,14-15,19-20,28H,4-5,9-13,16-17H2/t19-,20-,23+/m0/s1
• InChIKey: BWFJZNJXDBRDPH-SXWKCWPCSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-4-phenyl-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-4-phenyl-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-4-phenyl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}decahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.7892275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7572167
• LogD (pH = 7.4): 2.7573495
• Log P: 2.7573512
• 摩尔折射率: 119.0188 cm^3
• 极化性: 42.148033 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.36
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4