(1R,5R)-N-(2H-1,3-benzodioxol-5-yl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 733786
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Nc3cc4c(OCO4)cc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H21N3O5S/c1-25(21,22)18-7-11-2-4-13(9-18)19(8-11)16(20)17-12-3-5-14-15(6-12)24-10-23-14/h3,5-6,11,13H,2,4,7-10H2,1H3,(H,17,20)/t11-,13+/m0/s1
• InChIKey: NSBHBRYZQVYFQB-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.451522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.087135114
• LogD (pH = 7.4): 0.08713476
• Log P: 0.08713513
• 摩尔折射率: 90.9017 cm^3
• 极化性: 35.675728 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.01
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 1