dimethyl({[(3S,4R)-4-(propan-2-yl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase编号: 540981
• 分子式: C15H23N7O3S
• 平均质量: 381.45322
• 单一同位素质量: 381.15830863
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2cc3n(nnn3)cc2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C15H23N7O3S/c1-10(2)12-8-21(9-13(12)17-26(24,25)20(3)4)15(23)11-5-6-22-14(7-11)16-18-19-22/h5-7,10,12-13,17H,8-9H2,1-4H3/t12-,13+/m0/s1
• InChIKey: QGPBUCYKUQKQLC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(3S,4R)-4-(propan-2-yl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)pyrrolidin-3-yl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.648486
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.23176678
• LogD (pH = 7.4): -0.23197955
• Log P: -0.23176247
• 摩尔折射率: 108.7179 cm^3
• 极化性: 37.179256 Å^3
• 极化表面积: 112.8 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: 1
• Log P: -1.38
• LOG S: -2.11
• 极化表面积: 112.8 Å^2
• 可自由旋转的化学键: 3