N-[(3R,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 450664
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C(=O)Cc2c([nH]nc2C)C)C1)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H26N4O3S/c1-9(2)13-7-19(8-14(13)18-23(5,21)22)15(20)6-12-10(3)16-17-11(12)4/h9,13-14,18H,6-8H2,1-5H3,(H,16,17)/t13-,14+/m1/s1
• InChIKey: WNDZOLCTXVIFSD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.402424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44054937
• LogD (pH = 7.4): -0.4378874
• Log P: -0.4374661
• 摩尔折射率: 89.537 cm^3
• 极化性: 34.92636 Å^3
• 极化表面积: 95.16 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: 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: 4