(3S,4R)-1-[methyl(propan-2-yl)sulfamoyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 597421
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1ccncc1)C(=O)O)N(C(C)C)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)S(=O)(=O)N(C(C)C)C
• InChI: InChI=1S/C14H21N3O4S/c1-10(2)16(3)22(20,21)17-8-12(13(9-17)14(18)19)11-4-6-15-7-5-11/h4-7,10,12-13H,8-9H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: CQXLMUVIJGUSRA-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[methyl(propan-2-yl)sulfamoyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[isopropyl(methyl)sulfamoyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[isopropyl(methyl)amino]sulfonyl}-4-(4-pyridinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8248737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7445295
• LogD (pH = 7.4): -3.3313553
• Log P: -1.2295766
• 摩尔折射率: 81.6324 cm^3
• 极化性: 32.694576 Å^3
• 极化表面积: 90.81 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: -0.56
• LOG S: -0.72
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3