N3-butyl-1-(furan-2-ylmethyl)-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: 664897
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)NCC1C2C3(CC3)C(C=C2)C1
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C26H31N3O4/c1-2-3-10-27-24(31)20-15-29(14-19-5-4-11-33-19)16-21(23(20)30)25(32)28-13-17-12-18-6-7-22(17)26(18)8-9-26/h4-7,11,15-18,22H,2-3,8-10,12-14H2,1H3,(H,27,31)(H,28,32)
• InChIKey: CVEMXMVBPDJQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-butyl-1-(furan-2-ylmethyl)-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-butyl-1-(furan-2-ylmethyl)-4-oxo-N5-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}pyridine-3,5-dicarboxamide
• 别名: N-butyl-1-(2-furylmethyl)-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: 14.597882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3148165
• LogD (pH = 7.4): 2.314817
• Log P: 2.314817
• 摩尔折射率: 126.1517 cm^3
• 极化性: 47.70874 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -7.4
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 7