1-ethyl-5-(2-methoxyacetamido)-2-(pyridin-3-yl)-N-{spiro[2.5]octan-1-ylmethyl}-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 590546
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c1(n(c2c(C(=O)NCC3C4(C3)CCCCC4)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCC1CC21CCCCC2)CC)c1cccnc1
• InChI: InChI=1S/C27H33N5O3/c1-3-32-24-21(26(34)29-16-19-14-27(19)9-5-4-6-10-27)12-20(30-23(33)17-35-2)13-22(24)31-25(32)18-8-7-11-28-15-18/h7-8,11-13,15,19H,3-6,9-10,14,16-17H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: YSSNILPWJMKZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(2-methoxyacetamido)-2-(pyridin-3-yl)-N-{spiro[2.5]octan-1-ylmethyl}-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-ethyl-6-(2-methoxyacetamido)-2-(pyridin-3-yl)-N-{spiro[2.5]octan-1-ylmethyl}-1,3-benzodiazole-4-carboxamide
• 别名: 1-ethyl-5-[(methoxyacetyl)amino]-2-(3-pyridinyl)-N-(spiro[2.5]oct-1-ylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.371328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9962244
• LogD (pH = 7.4): 3.0222683
• Log P: 3.0226147
• 摩尔折射率: 145.8165 cm^3
• 极化性: 52.986576 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.31
• LOG S: -6.42
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6