1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 670628
• 分子式: C12H23N7O3S
• 平均质量: 345.42112
• 单一同位素质量: 345.15830863
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)Cn2nnnc2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)Cn1cnnn1)C
• InChI: InChI=1S/C12H23N7O3S/c1-9(2)10-5-18(12(20)7-19-8-13-15-16-19)6-11(10)14-23(21,22)17(3)4/h8-11,14H,5-7H2,1-4H3/t10-,11+/m0/s1
• InChIKey: BKOLVFUJTXJXHC-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(1H-tetrazol-1-ylacetyl)-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.650803
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8615873
• LogD (pH = 7.4): -1.8617989
• Log P: -1.861583
• 摩尔折射率: 96.9301 cm^3
• 极化性: 33.131844 Å^3
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.3
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 4