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

• ChemBase编号: 781313
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)NCC1C2C3(CC3)C(C=C2)C1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C26H29N3O3/c1-27-24(31)20-15-29(12-9-17-5-3-2-4-6-17)16-21(23(20)30)25(32)28-14-18-13-19-7-8-22(18)26(19)10-11-26/h2-8,15-16,18-19,22H,9-14H2,1H3,(H,27,31)(H,28,32)
• InChIKey: GOHZYJLLGGYEMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-4-oxo-1-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-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: 15.029345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2193322
• LogD (pH = 7.4): 2.2193325
• Log P: 2.2193325
• 摩尔折射率: 124.6422 cm^3
• 极化性: 47.070183 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -7.32
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7