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

• ChemBase编号: 561728
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: N1(c2c(C#N)cccn2)C[C@H](NS(=O)(=O)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)c1ncccc1C#N
• InChI: InChI=1S/C14H20N4O2S/c1-3-5-12-9-18(10-13(12)17-21(2,19)20)14-11(8-15)6-4-7-16-14/h4,6-7,12-13,17H,3,5,9-10H2,1-2H3/t12-,13-/m0/s1
• InChIKey: DTGWSCLALSWQSR-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.485717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1468407
• LogD (pH = 7.4): 1.1474084
• Log P: 1.1477354
• 摩尔折射率: 81.5444 cm^3
• 极化性: 31.748657 Å^3
• 极化表面积: 86.09 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.77
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 4