N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 610616
• 分子式: C16H27N3O4S
• 平均质量: 357.46828
• 单一同位素质量: 357.17222736
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)CN2C(=O)CCC2)C1)C1CC1)C
• Canonical SMILES: O=C(CN1CCCC1=O)N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H27N3O4S/c1-24(22,23)8-7-18-9-13(12-4-5-12)14(10-18)17-15(20)11-19-6-2-3-16(19)21/h12-14H,2-11H2,1H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: KDWIIRPJEJZAMA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.041806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4340417
• LogD (pH = 7.4): -2.1754322
• Log P: -2.0674922
• 摩尔折射率: 90.375 cm^3
• 极化性: 36.207764 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.98
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 7