(1S,5R)-6-benzyl-3-(4-chloro-2-hydroxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 438351
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(cc(cc3)Cl)O)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H21ClN2O3/c22-16-7-9-18(19(25)10-16)21(27)23-12-15-6-8-17(13-23)24(20(15)26)11-14-4-2-1-3-5-14/h1-5,7,9-10,15,17,25H,6,8,11-13H2/t15-,17+/m0/s1
• InChIKey: SOTFQCZYNIZSNR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(4-chloro-2-hydroxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(4-chloro-2-hydroxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(4-chloro-2-hydroxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 7.4332395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.698864
• LogD (pH = 7.4): 3.4222238
• Log P: 3.7038605
• 摩尔折射率: 103.8728 cm^3
• 极化性: 39.73459 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.94
• LOG S: -3.94
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3