(1S,5R)-6-(3-chloro-4-methoxybenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 818355
• 分子式: C16H21ClN2O2
• 平均质量: 308.80314
• 单一同位素质量: 308.1291556
• SMILES: N1(C(=O)c2cc(c(cc2)OC)Cl)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1ccc(cc1Cl)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C16H21ClN2O2/c1-18-8-11-3-5-13(10-18)19(9-11)16(20)12-4-6-15(21-2)14(17)7-12/h4,6-7,11,13H,3,5,8-10H2,1-2H3/t11-,13+/m0/s1
• InChIKey: UHSHBCCRRTZUHV-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-chloro-4-methoxybenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-chloro-4-methoxybenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-chloro-4-methoxybenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7405885
• LogD (pH = 7.4): 1.0106486
• Log P: 2.1348174
• 摩尔折射率: 84.0693 cm^3
• 极化性: 32.379147 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.52
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2