1-cyclohexanecarbonyl-N-methyl-N-[4-(morpholin-4-yl)butyl]pyrrolidine-2-carboxamide

• ChemBase编号: 350548
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)N(CCCCN2CCOCC2)C)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)N(CCCCN1CCOCC1)C
• InChI: InChI=1S/C21H37N3O3/c1-22(11-5-6-12-23-14-16-27-17-15-23)21(26)19-10-7-13-24(19)20(25)18-8-3-2-4-9-18/h18-19H,2-17H2,1H3
• InChIKey: RBAOLKQDONNTNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-methyl-N-[4-(morpholin-4-yl)butyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-methyl-N-[4-(morpholin-4-yl)butyl]pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-methyl-N-(4-morpholin-4-ylbutyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1809701
• LogD (pH = 7.4): 1.3778416
• Log P: 1.6441791
• 摩尔折射率: 107.0516 cm^3
• 极化性: 41.862995 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.7
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7