N-[(3S,4R)-4-(propan-2-yl)-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 572902
• 分子式: C14H26N4O4S2
• 平均质量: 378.51064
• 单一同位素质量: 378.13954733
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1C[C@H]([C@@H](C1)C(C)C)NS(=O)(=O)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)S(=O)(=O)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C14H26N4O4S2/c1-9(2)12-7-18(8-13(12)16-23(6,19)20)24(21,22)14-10(3)15-17(5)11(14)4/h9,12-13,16H,7-8H2,1-6H3/t12-,13+/m0/s1
• InChIKey: STMVMDNJNNKFEF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(trimethylpyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.173859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53870606
• LogD (pH = 7.4): -0.53921366
• Log P: -0.5385649
• 摩尔折射率: 103.7811 cm^3
• 极化性: 37.150196 Å^3
• 极化表面积: 101.37 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: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.92
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 3