1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 626117
• 分子式: C14H27N7O3S
• 平均质量: 373.47428
• 单一同位素质量: 373.18960876
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)CCn2nnnc2C)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)CCn1nnnc1C)C
• InChI: InChI=1S/C14H27N7O3S/c1-10(2)12-8-20(9-13(12)16-25(23,24)19(4)5)14(22)6-7-21-11(3)15-17-18-21/h10,12-13,16H,6-9H2,1-5H3/t12-,13+/m0/s1
• InChIKey: ALAGFDQVIVDJON-QWHCGFSZSA-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]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]pyrrolidin-3-yl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.651277
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5015103
• LogD (pH = 7.4): -1.5017211
• Log P: -1.5015055
• 摩尔折射率: 106.0702 cm^3
• 极化性: 36.704422 Å^3
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.41
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 5