7-(2-methoxyacetamido)-1-methyl-2-phenyl-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 702188
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NCC1C3C4(CC4)C(C=C3)C1)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C28H30N4O3/c1-32-25-22(30-24(33)16-35-2)13-18(14-23(25)31-26(32)17-6-4-3-5-7-17)27(34)29-15-19-12-20-8-9-21(19)28(20)10-11-28/h3-9,13-14,19-21H,10-12,15-16H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: BOMITTVZFBJLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyacetamido)-1-methyl-2-phenyl-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-(2-methoxyacetamido)-1-methyl-2-phenyl-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(methoxyacetyl)amino]-1-methyl-2-phenyl-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.539668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1620045
• LogD (pH = 7.4): 3.1869426
• Log P: 3.1873012
• 摩尔折射率: 147.0354 cm^3
• 极化性: 52.91458 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 4.49
• LOG S: -7.11
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6