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

• ChemBase编号: 593430
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CN1C(=O)CCC1)C(C)C)C1CCCC1
• Canonical SMILES: O=C(CN1CCCC1=O)N[C@H]1CN(C[C@@H]1C(C)C)C1CCCC1
• InChI: InChI=1S/C18H31N3O2/c1-13(2)15-10-21(14-6-3-4-7-14)11-16(15)19-17(22)12-20-9-5-8-18(20)23/h13-16H,3-12H2,1-2H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: LWKKZCCTDHOIRC-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6300745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3656657
• LogD (pH = 7.4): -1.2945498
• Log P: 1.071243
• 摩尔折射率: 90.523 cm^3
• 极化性: 35.6418 Å^3
• 极化表面积: 52.65 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: 1.55
• LOG S: -2.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5