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

• ChemBase编号: 493684
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: n1(c2c(C(=O)NCC3C4(C3)CCCCC4)cc(cc2nc1CC)NC(=O)C)Cc1cnccc1
• Canonical SMILES: CCc1nc2c(n1Cc1cccnc1)c(cc(c2)NC(=O)C)C(=O)NCC1CC21CCCCC2
• InChI: InChI=1S/C27H33N5O2/c1-3-24-31-23-13-21(30-18(2)33)12-22(25(23)32(24)17-19-8-7-11-28-15-19)26(34)29-16-20-14-27(20)9-5-4-6-10-27/h7-8,11-13,15,20H,3-6,9-10,14,16-17H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: PGSREBFZNDNBCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.555837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0173905
• LogD (pH = 7.4): 3.3576972
• Log P: 3.3632317
• 摩尔折射率: 133.1931 cm^3
• 极化性: 51.539204 Å^3
• 极化表面积: 88.91 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: 4.53
• LOG S: -7.14
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6