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

• ChemBase编号: 364632
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CN1C(=O)CCC1)C(C)C)c1ccncc1
• Canonical SMILES: O=C(CN1CCCC1=O)N[C@H]1CN(C[C@@H]1C(C)C)c1ccncc1
• InChI: InChI=1S/C18H26N4O2/c1-13(2)15-10-22(14-5-7-19-8-6-14)11-16(15)20-17(23)12-21-9-3-4-18(21)24/h5-8,13,15-16H,3-4,9-12H2,1-2H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: ZVQWUAZZARMMEL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopyrrolidin-1-yl)-N-[(3R,4S)-4-(propan-2-yl)-1-(pyridin-4-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(pyridin-4-yl)pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(4-pyridinyl)-3-pyrrolidinyl]-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.223721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59297353
• LogD (pH = 7.4): -0.44626728
• Log P: 0.38998902
• 摩尔折射率: 92.4514 cm^3
• 极化性: 35.475513 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.75
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5