(1R,5S,8S)-3-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase编号: 464182
• 分子式: C18H22ClNO2
• 平均质量: 319.82578
• 单一同位素质量: 319.13390663
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)C[C@@H]2[C@@H]([C@H](C1)CC2)O
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClNO2/c19-15-6-4-14(5-7-15)18(8-1-9-18)17(22)20-10-12-2-3-13(11-20)16(12)21/h4-7,12-13,16,21H,1-3,8-11H2/t12-,13+,16+
• InChIKey: GPDJHUIVKKGROF-VIKVFOODSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC传统名: (1R,5S,8S)-3-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-azabicyclo[3.2.1]octan-8-ol
• 别名: (8-syn)-3-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-3-azabicyclo[3.2.1]octan-8-ol

理论计算性质

JChem

• Acid pKa: 14.614049
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7482717
• LogD (pH = 7.4): 2.7482724
• Log P: 2.7482724
• 摩尔折射率: 86.4152 cm^3
• 极化性: 33.934998 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.9
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2