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

• ChemBase编号: 405665
• 分子式: C16H22ClN3O3S
• 平均质量: 371.88218
• 单一同位素质量: 371.10704026
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Nc3cc(ccc3C)Cl)C[C@H](C1)CC2)C
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)C
• InChI: InChI=1S/C16H22ClN3O3S/c1-11-3-5-13(17)7-15(11)18-16(21)20-9-12-4-6-14(20)10-19(8-12)24(2,22)23/h3,5,7,12,14H,4,6,8-10H2,1-2H3,(H,18,21)/t12-,14+/m0/s1
• InChIKey: XCCISUIFGSUGIT-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.214633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5813677
• LogD (pH = 7.4): 1.5813671
• Log P: 1.5813677
• 摩尔折射率: 94.9808 cm^3
• 极化性: 36.79803 Å^3
• 极化表面积: 69.72 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: 2.59
• LOG S: -4.12
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1