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

• ChemBase编号: 396058
• 分子式: C17H21Cl2N3O2
• 平均质量: 370.27354
• 单一同位素质量: 369.10108229
• SMILES: C(=O)(N1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2)c1c(Cl)cccc1Cl
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(Cl)cccc1Cl)N(C)C
• InChI: InChI=1S/C17H21Cl2N3O2/c1-20(2)17(24)21-8-11-6-7-12(10-21)22(9-11)16(23)15-13(18)4-3-5-14(15)19/h3-5,11-12H,6-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: GJEFESSVBWGGBP-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2372339
• LogD (pH = 7.4): 2.2372344
• Log P: 2.2372344
• 摩尔折射率: 95.1522 cm^3
• 极化性: 36.31944 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.65
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1