5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 623645
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC1C2C3(CC3)C(C=C2)C1)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCC2CC3C4(C2C=C3)CC4)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C27H37N3O3/c1-18(2)15-29-16-21(24(31)22(17-29)26(33)30-11-5-3-4-6-12-30)25(32)28-14-19-13-20-7-8-23(19)27(20)9-10-27/h7-8,16-20,23H,3-6,9-15H2,1-2H3,(H,28,32)
• InChIKey: PTJWSGCTSJGSJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-isobutyl-4-oxo-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

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.484423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9691112
• LogD (pH = 7.4): 2.9691122
• Log P: 2.9691122
• 摩尔折射率: 130.6585 cm^3
• 极化性: 49.716473 Å^3
• 极化表面积: 69.72 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -6.62
• 极化表面积: 71.41 Å^2