5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 484926
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: n1(c(nc2c1c(C(=O)NCC1C3C4(CC4)C(C=C3)C1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc(C(=O)NCC2CC3C4(C2C=C3)CC4)c2c(c1)nc(n2C)c1ccncc1
• InChI: InChI=1S/C27H29N5O3/c1-32-24-20(26(34)29-14-17-11-18-3-4-21(17)27(18)7-8-27)12-19(30-23(33)15-35-2)13-22(24)31-25(32)16-5-9-28-10-6-16/h3-6,9-10,12-13,17-18,21H,7-8,11,14-15H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: SJVLCVNNEMFWIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-3-methyl-2-(pyridin-4-yl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(methoxyacetyl)amino]-1-methyl-2-(4-pyridinyl)-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.371438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.933843
• LogD (pH = 7.4): 1.9691604
• Log P: 1.9696286
• 摩尔折射率: 144.8785 cm^3
• 极化性: 52.013226 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: -6.28
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6