1-cyclopropyl-N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 723243
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)CC(C(=O)N(Cc2occc2)CCN2CCOCC2)C1)C1CC1
• Canonical SMILES: O=C(N(Cc1ccco1)CCN1CCOCC1)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C19H27N3O4/c23-18-12-15(13-22(18)16-3-4-16)19(24)21(14-17-2-1-9-26-17)6-5-20-7-10-25-11-8-20/h1-2,9,15-16H,3-8,10-14H2
• InChIKey: VANQIEBYLZAFMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-(2-furylmethyl)-N-[2-(4-morpholinyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8056902
• LogD (pH = 7.4): -0.29887828
• Log P: -0.28644338
• 摩尔折射率: 96.1644 cm^3
• 极化性: 37.31167 Å^3
• 极化表面积: 66.23 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: 0
• Log P: -0.72
• LOG S: -2.53
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 7