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

• ChemBase编号: 354376
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CN2C(=O)CCC2)C1)C(C)C)Cc1ncsc1
• Canonical SMILES: O=C(CN1CCCC1=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1cscn1
• InChI: InChI=1S/C17H26N4O2S/c1-12(2)14-7-20(6-13-10-24-11-18-13)8-15(14)19-16(22)9-21-5-3-4-17(21)23/h10-12,14-15H,3-9H2,1-2H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: SRDYDVNGMDUIPT-CABCVRRESA-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-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(1,3-thiazol-4-ylmethyl)-3-pyrrolidinyl]-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.98522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3686434
• LogD (pH = 7.4): 0.023282401
• Log P: 0.18127902
• 摩尔折射率: 93.4086 cm^3
• 极化性: 36.40572 Å^3
• 极化表面积: 65.54 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: 1
• Log P: -0.24
• LOG S: -2.86
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6