(1R,5R)-6-[4-(dimethylamino)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 561467
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3ccc(N(C)C)cc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C18H28N4O3S/c1-19(2)16-9-6-15(7-10-16)18(23)22-12-14-5-8-17(22)13-21(11-14)26(24,25)20(3)4/h6-7,9-10,14,17H,5,8,11-13H2,1-4H3/t14-,17+/m0/s1
• InChIKey: ZZOKMUFORARHIY-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[4-(dimethylamino)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[4-(dimethylamino)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[4-(dimethylamino)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50577426
• LogD (pH = 7.4): 0.5096688
• Log P: 0.5097187
• 摩尔折射率: 103.6702 cm^3
• 极化性: 39.961956 Å^3
• 极化表面积: 64.17 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: 0
• Log P: -0.21
• LOG S: -3.1
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 2