N-[(3R,4S)-4-cyclopropyl-1-[3-(dimethylamino)pyrazin-2-yl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 653026
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: N1(c2c(nccn2)N(C)C)C[C@@H]([C@@H](NS(=O)(=O)C)C1)C1CC1
• Canonical SMILES: CN(c1nccnc1N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1)C
• InChI: InChI=1S/C14H23N5O2S/c1-18(2)13-14(16-7-6-15-13)19-8-11(10-4-5-10)12(9-19)17-22(3,20)21/h6-7,10-12,17H,4-5,8-9H2,1-3H3/t11-,12+/m1/s1
• InChIKey: NFHRVAUQCAYGNH-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[3-(dimethylamino)pyrazin-2-yl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[3-(dimethylamino)pyrazin-2-yl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(dimethylamino)-2-pyrazinyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.362341
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.154607
• LogD (pH = 7.4): 0.15476595
• Log P: 0.15519263
• 摩尔折射率: 86.5534 cm^3
• 极化性: 33.138382 Å^3
• 极化表面积: 78.43 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: 0.8
• LOG S: -2.26
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4