(1R,5R)-N,N-dimethyl-6-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 434780
• 分子式: C13H23N7O3S
• 平均质量: 357.43182
• 单一同位素质量: 357.15830863
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCn3nnnc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)CCn1cnnn1
• InChI: InChI=1S/C13H23N7O3S/c1-17(2)24(22,23)19-7-11-3-4-12(9-19)20(8-11)13(21)5-6-18-10-14-15-16-18/h10-12H,3-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: ZLONZPSIQJNHTL-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[3-(1H-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.1614478
• LogD (pH = 7.4): -2.161446
• Log P: -2.161446
• 摩尔折射率: 100.246 cm^3
• 极化性: 34.248127 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.84
• LOG S: -1.54
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3