1-benzyl-N3-cyclopropyl-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: 448617
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC1C2C3(CC3)C(C=C2)C1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C27H29N3O3/c31-24-21(25(32)28-13-18-12-19-6-9-23(18)27(19)10-11-27)15-30(14-17-4-2-1-3-5-17)16-22(24)26(33)29-20-7-8-20/h1-6,9,15-16,18-20,23H,7-8,10-14H2,(H,28,32)(H,29,33)
• InChIKey: DCRYZQIRKHXIDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N3-cyclopropyl-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: 1-benzyl-N3-cyclopropyl-4-oxo-N5-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}pyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-cyclopropyl-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: 14.852522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3962355
• LogD (pH = 7.4): 2.396236
• Log P: 2.396236
• 摩尔折射率: 127.0984 cm^3
• 极化性: 48.257755 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: 1.48
• LOG S: -7.55
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7