(1S,6R)-N-(3-chlorophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 825520
• 分子式: C15H20ClN3O
• 平均质量: 293.7918
• 单一同位素质量: 293.12948996
• SMILES: C(=O)(N1[C@@H]2CN(CC[C@H]1CC2)C)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NC(=O)N1[C@H]2CCN(C[C@@H]1CC2)C
• InChI: InChI=1S/C15H20ClN3O/c1-18-8-7-13-5-6-14(10-18)19(13)15(20)17-12-4-2-3-11(16)9-12/h2-4,9,13-14H,5-8,10H2,1H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: RYTDZAXGXSQDGI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-N-(3-chlorophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-N-(3-chlorophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-N-(3-chlorophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.045832
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4124788
• LogD (pH = 7.4): 1.3546001
• Log P: 2.3612185
• 摩尔折射率: 81.9928 cm^3
• 极化性: 31.173855 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: 2.63
• LOG S: -3.59
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 1