N-ethyl-N-[2-(morpholin-4-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 459360
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C1(C(=O)N(CCN2CCOCC2)CC)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)Cc1cccnc1)CCN1CCOCC1
• InChI: InChI=1S/C19H28N4O3/c1-2-22(7-6-21-8-10-26-11-9-21)19(25)17-12-18(24)23(15-17)14-16-4-3-5-20-13-16/h3-5,13,17H,2,6-12,14-15H2,1H3
• InChIKey: KKTSYSHVVIYFCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(morpholin-4-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(morpholin-4-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-ethyl-N-[2-(4-morpholinyl)ethyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6079866
• LogD (pH = 7.4): -0.7072762
• Log P: -0.673119
• 摩尔折射率: 99.154 cm^3
• 极化性: 38.40369 Å^3
• 极化表面积: 65.98 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: -1.02
• LOG S: -0.97
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7