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

• ChemBase编号: 482584
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c1(n(c2c(n1)cc(C(=O)NCC1C3C4(CC4)C(C=C3)C1)cc2NC(=O)COC)C)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1cccnc1)C(=O)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C27H29N5O3/c1-32-24-21(30-23(33)15-35-2)11-17(12-22(24)31-25(32)16-4-3-9-28-13-16)26(34)29-14-18-10-19-5-6-20(18)27(19)7-8-27/h3-6,9,11-13,18-20H,7-8,10,14-15H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: HOVKVTAFCAJVBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyacetamido)-1-methyl-2-(pyridin-3-yl)-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-(pyridin-3-yl)-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-(3-pyridinyl)-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: 11.536778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9401431
• LogD (pH = 7.4): 1.9692153
• Log P: 1.9696286
• 摩尔折射率: 144.8785 cm^3
• 极化性: 52.015083 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 2
• Log P: 3.05
• LOG S: -6.58
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6