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

• ChemBase编号: 726123
• 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)NCc3ccc(Cl)cc3)C[C@H](C1)CC2)C
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H22ClN3O3S/c1-24(22,23)19-9-13-4-7-15(11-19)20(10-13)16(21)18-8-12-2-5-14(17)6-3-12/h2-3,5-6,13,15H,4,7-11H2,1H3,(H,18,21)/t13-,15+/m0/s1
• InChIKey: JUJFLFBFAFNYAA-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.135063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77485085
• LogD (pH = 7.4): 0.77485096
• Log P: 0.774851
• 摩尔折射率: 92.9938 cm^3
• 极化性: 36.88101 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.66
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2