N-[(3S,4R)-1-(2-hydroxypyridine-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 532601
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: N1(C(=O)c2c(nccc2)O)C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1cccnc1O
• InChI: InChI=1S/C14H21N3O4S/c1-3-5-10-8-17(9-12(10)16-22(2,20)21)14(19)11-6-4-7-15-13(11)18/h4,6-7,10,12,16H,3,5,8-9H2,1-2H3,(H,15,18)/t10-,12-/m1/s1
• InChIKey: AZEWYOLFGWCVHC-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-hydroxypyridine-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(2-hydroxypyridine-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(2-hydroxy-3-pyridinyl)carbonyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.901063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.82798713
• LogD (pH = 7.4): 0.8267046
• Log P: 0.82802236
• 摩尔折射率: 82.2469 cm^3
• 极化性: 32.283455 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: -0.87
• LOG S: -2.15
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 4