(1R,5R)-6-(5-chloro-2-methoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 716103
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)OC)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cl
• InChI: InChI=1S/C18H24ClN3O3/c1-20(2)18(24)21-9-12-4-6-14(11-21)22(10-12)17(23)15-8-13(19)5-7-16(15)25-3/h5,7-8,12,14H,4,6,9-11H2,1-3H3/t12-,14+/m0/s1
• InChIKey: DOKABZJJXLSNPD-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(5-chloro-2-methoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(5-chloro-2-methoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(5-chloro-2-methoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4755177
• LogD (pH = 7.4): 1.4755183
• Log P: 1.4755183
• 摩尔折射率: 96.8106 cm^3
• 极化性: 36.905025 Å^3
• 极化表面积: 53.09 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: 2.16
• LOG S: -3.71
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2