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

• ChemBase编号: 471668
• 分子式: C15H17ClN2O3
• 平均质量: 308.76008
• 单一同位素质量: 308.09277009
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)O)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C15H17ClN2O3/c1-17-11-4-2-9(14(17)20)7-18(8-11)15(21)12-5-3-10(16)6-13(12)19/h3,5-6,9,11,19H,2,4,7-8H2,1H3/t9-,11+/m0/s1
• InChIKey: NQGMNLFHXAFWJU-GXSJLCMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.43324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.974391
• LogD (pH = 7.4): 1.6977507
• Log P: 1.9793874
• 摩尔折射率: 79.2602 cm^3
• 极化性: 30.201647 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.93
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1