N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 532101
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)CCCc1c[nH]nc1)C(C)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C15H26N4O3S/c1-11(2)13-9-19(23(3,21)22)10-14(13)18-15(20)6-4-5-12-7-16-17-8-12/h7-8,11,13-14H,4-6,9-10H2,1-3H3,(H,16,17)(H,18,20)/t13-,14+/m1/s1
• InChIKey: CXUPOUUNCWQRHH-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]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.2659645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.120595895
• LogD (pH = 7.4): 0.120737866
• Log P: 0.120739736
• 摩尔折射率: 88.9978 cm^3
• 极化性: 35.080254 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.35
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6