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

• ChemBase编号: 829024
• 分子式: C28H39N3O4
• 平均质量: 481.62696
• 单一同位素质量: 481.29405674
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1C2C3(CC3)C(C=C2)C1)C(=O)NC1CCCCCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2CC3C4(C2C=C3)CC4)c(=O)c(c1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C28H39N3O4/c1-35-14-13-31-17-22(26(33)29-16-19-15-20-9-10-24(19)28(20)11-12-28)25(32)23(18-31)27(34)30-21-7-5-3-2-4-6-8-21/h9-10,17-21,24H,2-8,11-16H2,1H3,(H,29,33)(H,30,34)
• InChIKey: FDIQJKKRDJZZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-1-(2-methoxyethyl)-4-oxo-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-cyclooctyl-1-(2-methoxyethyl)-4-oxo-N5-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}pyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-1-(2-methoxyethyl)-4-oxo-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: 14.918369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8476298
• LogD (pH = 7.4): 2.8476305
• Log P: 2.8476305
• 摩尔折射率: 136.5343 cm^3
• 极化性: 52.25833 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -7.26
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7