N-[2-(benzyloxy)ethyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 543538
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CC(C1)C(=O)NCCOCc1ccccc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCOCc1ccccc1
• InChI: InChI=1S/C19H26N2O3/c22-18-12-16(13-21(18)17-8-4-5-9-17)19(23)20-10-11-24-14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,20,23)
• InChIKey: CCQHZBBZLWDYHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(benzyloxy)ethyl]-1-cyclopentyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.672506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4716516
• LogD (pH = 7.4): 1.4716517
• Log P: 1.4716517
• 摩尔折射率: 92.0287 cm^3
• 极化性: 35.919678 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.06
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7