1-cyclohexanecarbonyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 636754
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)N(Cc2cnccc2)CC=C)CCC1
• Canonical SMILES: C=CCN(C(=O)C1CCCN1C(=O)C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C21H29N3O2/c1-2-13-23(16-17-8-6-12-22-15-17)21(26)19-11-7-14-24(19)20(25)18-9-4-3-5-10-18/h2,6,8,12,15,18-19H,1,3-5,7,9-11,13-14,16H2
• InChIKey: GMUIYFHSJQGTKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: N-allyl-1-(cyclohexylcarbonyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.942698
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4325008
• LogD (pH = 7.4): 2.5037537
• Log P: 2.5047631
• 摩尔折射率: 102.0664 cm^3
• 极化性: 39.608067 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.61
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6