(1R,5R)-N-(4-chloro-2-methylphenyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 371776
• 分子式: C16H22ClN3O
• 平均质量: 307.81838
• 单一同位素质量: 307.14514002
• SMILES: N1(C(=O)Nc2c(cc(cc2)Cl)C)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Clc1ccc(c(c1)C)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C16H22ClN3O/c1-11-7-13(17)4-6-15(11)18-16(21)20-9-12-3-5-14(10-20)19(2)8-12/h4,6-7,12,14H,3,5,8-10H2,1-2H3,(H,18,21)/t12-,14-/m1/s1
• InChIKey: SDABKTCSKLJTBT-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-(4-chloro-2-methylphenyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N-(4-chloro-2-methylphenyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N-(4-chloro-2-methylphenyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5583
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.011258214
• LogD (pH = 7.4): 1.7409467
• Log P: 2.8594346
• 摩尔折射率: 87.1086 cm^3
• 极化性: 32.932934 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.97
• LOG S: -3.98
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 1