N3-methyl-4-oxo-1-(3-phenylpropyl)-N5-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 442644
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NCC1C2C3(CC3)C(C=C2)C1
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C27H31N3O3/c1-28-25(32)21-16-30(13-5-8-18-6-3-2-4-7-18)17-22(24(21)31)26(33)29-15-19-14-20-9-10-23(19)27(20)11-12-27/h2-4,6-7,9-10,16-17,19-20,23H,5,8,11-15H2,1H3,(H,28,32)(H,29,33)
• InChIKey: GRMJTFIOPFGVEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-4-oxo-1-(3-phenylpropyl)-N5-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-methyl-4-oxo-1-(3-phenylpropyl)-N5-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}pyridine-3,5-dicarboxamide
• 别名: N-methyl-4-oxo-1-(3-phenylpropyl)-N'-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.00295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6639009
• LogD (pH = 7.4): 2.663901
• Log P: 2.663901
• 摩尔折射率: 129.2432 cm^3
• 极化性: 48.911915 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -7.79
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 8