4-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 490744
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1ccc(C(=O)O)cc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C17H27N3O4S/c1-12(2)15-10-20(11-16(15)18-25(23,24)19(3)4)9-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16,18H,9-11H2,1-4H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: JORZPWIWXLUOFZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]methyl}benzoic acid
• 别名: 4-[((3S*,4R*)-3-{[(dimethylamino)sulfonyl]amino}-4-isopropyl-1-pyrrolidinyl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7122498
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4806639
• LogD (pH = 7.4): -1.5303594
• Log P: -1.478329
• 摩尔折射率: 97.5522 cm^3
• 极化性: 38.725475 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.23
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5