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

• ChemBase编号: 562199
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)CCc1nccnc1)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CCc1nccnc1)S(=O)(=O)C)C
• InChI: InChI=1S/C15H24N4O3S/c1-11(2)13-9-19(23(3,21)22)10-14(13)18-15(20)5-4-12-8-16-6-7-17-12/h6-8,11,13-14H,4-5,9-10H2,1-3H3,(H,18,20)/t13-,14+/m1/s1
• InChIKey: WPRCAPNPINGZGO-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.895242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1894463
• LogD (pH = 7.4): -1.1894419
• Log P: -1.1894418
• 摩尔折射率: 85.9718 cm^3
• 极化性: 34.63953 Å^3
• 极化表面积: 92.26 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: -0.34
• LOG S: -2.7
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5