N3-(cyclopropylmethyl)-1-(2-methoxyethyl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 704956
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)NCC1CC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)NCC1CC1
• InChI: InChI=1S/C26H33N3O4/c1-33-14-13-29-16-21(24(31)27-15-19-9-10-19)23(30)22(17-29)25(32)28-18-26(11-5-6-12-26)20-7-3-2-4-8-20/h2-4,7-8,16-17,19H,5-6,9-15,18H2,1H3,(H,27,31)(H,28,32)
• InChIKey: DVPPZIBSBMQGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(cyclopropylmethyl)-1-(2-methoxyethyl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(cyclopropylmethyl)-1-(2-methoxyethyl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]pyridine-3,5-dicarboxamide
• 别名: N-(cyclopropylmethyl)-1-(2-methoxyethyl)-4-oxo-N'-[(1-phenylcyclopentyl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.899233
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5798733
• LogD (pH = 7.4): 2.5798738
• Log P: 2.5798738
• 摩尔折射率: 127.1201 cm^3
• 极化性: 48.814137 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -6.04
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 9