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

• ChemBase编号: 830190
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: N1(c2c(c(ncc2)OC)C#N)C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C15H22N4O3S/c1-4-5-11-9-19(10-13(11)18-23(3,20)21)14-6-7-17-15(22-2)12(14)8-16/h6-7,11,13,18H,4-5,9-10H2,1-3H3/t11-,13-/m1/s1
• InChIKey: QYVRFPVQPSTDTJ-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-cyano-2-methoxypyridin-4-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(3-cyano-2-methoxypyridin-4-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-1-(3-cyano-2-methoxy-4-pyridinyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.512755
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.98806924
• LogD (pH = 7.4): 0.9897423
• Log P: 0.9900641
• 摩尔折射率: 88.0076 cm^3
• 极化性: 34.29282 Å^3
• 极化表面积: 95.32 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: 1
• Log P: 2.05
• LOG S: -3.68
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5