(1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(2-cyclopentylacetyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 559583
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C(=O)CC1CCCC1)C2)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1[C@@H]2CN([C@H](C1=O)C2)C(=O)CC1CCCC1
• InChI: InChI=1S/C19H23ClN2O3/c1-25-17-7-6-13(9-15(17)20)22-14-10-16(19(22)24)21(11-14)18(23)8-12-4-2-3-5-12/h6-7,9,12,14,16H,2-5,8,10-11H2,1H3/t14-,16-/m0/s1
• InChIKey: AFJBKLQSVNYVRW-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(2-cyclopentylacetyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(2-cyclopentylacetyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3-chloro-4-methoxyphenyl)-5-(cyclopentylacetyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.169108
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4859564
• LogD (pH = 7.4): 2.4859567
• Log P: 2.4859567
• 摩尔折射率: 94.5243 cm^3
• 极化性: 37.089024 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 4.09
• LOG S: -3.71
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3