1-cyclohexanecarbonyl-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 471801
• 分子式: C20H34N2O4
• 平均质量: 366.49496
• 单一同位素质量: 366.25185758
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)N(CC2(CO)CCOCC2)C)CCC1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)C1CCCN1C(=O)C1CCCCC1)C
• InChI: InChI=1S/C20H34N2O4/c1-21(14-20(15-23)9-12-26-13-10-20)19(25)17-8-5-11-22(17)18(24)16-6-3-2-4-7-16/h16-17,23H,2-15H2,1H3
• InChIKey: CHZIIOPDJWLJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.062605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7857285
• LogD (pH = 7.4): 0.7857291
• Log P: 0.7857291
• 摩尔折射率: 99.9143 cm^3
• 极化性: 39.136475 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.94
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5