3-methanesulfonamido-N-[(3R,4S)-4-(propan-2-yl)-1-(pyrazin-2-yl)pyrrolidin-3-yl]propanamide

• ChemBase编号: 413218
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCNS(=O)(=O)C)C(C)C)c1nccnc1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CCNS(=O)(=O)C)c1nccnc1)C
• InChI: InChI=1S/C15H25N5O3S/c1-11(2)12-9-20(14-8-16-6-7-17-14)10-13(12)19-15(21)4-5-18-24(3,22)23/h6-8,11-13,18H,4-5,9-10H2,1-3H3,(H,19,21)/t12-,13+/m1/s1
• InChIKey: PYYYAULNKHEELY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-[(3R,4S)-4-(propan-2-yl)-1-(pyrazin-2-yl)pyrrolidin-3-yl]propanamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(pyrazin-2-yl)pyrrolidin-3-yl]-3-methanesulfonamidopropanamide
• 别名: N~1~-[(3R*,4S*)-4-isopropyl-1-(2-pyrazinyl)-3-pyrrolidinyl]-N~3~-(methylsulfonyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 11.219703
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9519633
• LogD (pH = 7.4): -0.951913
• Log P: -0.95185333
• 摩尔折射率: 91.1164 cm^3
• 极化性: 35.799892 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.17
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6