2-[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]pyridine-4-carboxylic acid

• ChemBase编号: 730096
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2cc(C(=O)O)ccn2)C1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C14H21N3O4S/c1-9(2)11-7-17(8-12(11)16-22(3,20)21)13-6-10(14(18)19)4-5-15-13/h4-6,9,11-12,16H,7-8H2,1-3H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: VVAZDMIPVQNFIM-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[(3R,4S)-3-isopropyl-4-methanesulfonamidopyrrolidin-1-yl]pyridine-4-carboxylic acid
• 别名: 2-{(3R*,4S*)-3-isopropyl-4-[(methylsulfonyl)amino]-1-pyrrolidinyl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 0.8924423
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9062004
• LogD (pH = 7.4): -1.3072833
• Log P: -0.89760554
• 摩尔折射率: 83.0266 cm^3
• 极化性: 32.30397 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.44
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 4