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

• ChemBase编号: 391557
• 分子式: C12H21N7O3S
• 平均质量: 343.40524
• 单一同位素质量: 343.14265857
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cn3nnnc3)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)Cn1cnnn1
• InChI: InChI=1S/C12H21N7O3S/c1-16(2)23(21,22)18-5-10-3-4-11(7-18)19(6-10)12(20)8-17-9-13-14-15-17/h9-11H,3-8H2,1-2H3/t10-,11+/m0/s1
• InChIKey: SILFZCJXRPDXNV-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -2.398459
• 摩尔折射率: 95.5466 cm^3
• 极化性: 32.42694 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.3984604
• LogD (pH = 7.4): -2.398459

Provided by Chembridge

• Log P: -2.0
• LOG S: -1.31
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 0