6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 538107
• 分子式: C31H33N3O2
• 平均质量: 479.61262
• 单一同位素质量: 479.25727731
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCC1C2C3(CC3)C(C=C2)C1)CCc1ccccc1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C31H33N3O2/c1-21-17-28(35)29(30(36)33-19-23-18-24-11-12-26(23)31(24)14-15-31)27(13-10-22-7-3-2-4-8-22)34(21)20-25-9-5-6-16-32-25/h2-9,11-12,16-17,23-24,26H,10,13-15,18-20H2,1H3,(H,33,36)
• InChIKey: CIDCSWJQEJHREM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}pyridine-3-carboxamide
• 别名: 6-methyl-4-oxo-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.311816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2781653
• LogD (pH = 7.4): 4.2953115
• Log P: 4.2955346
• 摩尔折射率: 145.2731 cm^3
• 极化性: 54.567295 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 3.28
• LOG S: -7.99
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 8