(1S,5R)-N-[(4-chlorophenyl)methyl]-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 325535
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: C1(=O)N([C@H]2CN(C(=O)NCc3ccc(Cl)cc3)C[C@@H]1CC2)C
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C16H20ClN3O2/c1-19-14-7-4-12(15(19)21)9-20(10-14)16(22)18-8-11-2-5-13(17)6-3-11/h2-3,5-6,12,14H,4,7-10H2,1H3,(H,18,22)/t12-,14+/m0/s1
• InChIKey: BXBXISTWOHDQCK-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-[(4-chlorophenyl)methyl]-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-[(4-chlorophenyl)methyl]-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(4-chlorobenzyl)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.360738
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3933817
• LogD (pH = 7.4): 1.3933818
• Log P: 1.3933818
• 摩尔折射率: 84.7948 cm^3
• 极化性: 32.737663 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.88
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2