6-(3-fluoro-4-methoxybenzoyl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 555507
• 分子式: C26H29FN4O3
• 平均质量: 464.5318632
• 单一同位素质量: 464.22236903
• SMILES: C12(C(C1)C(=O)NCCc1nc3c(n1C)cccc3)CCN(C(=O)c1cc(c(cc1)OC)F)CC2
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCC2(CC1)CC2C(=O)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C26H29FN4O3/c1-30-21-6-4-3-5-20(21)29-23(30)9-12-28-24(32)18-16-26(18)10-13-31(14-11-26)25(33)17-7-8-22(34-2)19(27)15-17/h3-8,15,18H,9-14,16H2,1-2H3,(H,28,32)
• InChIKey: NFLOWAUJLXPMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-4-methoxybenzoyl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(3-fluoro-4-methoxybenzoyl)-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3-fluoro-4-methoxybenzoyl)-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.094887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2388074
• LogD (pH = 7.4): 2.4112787
• Log P: 2.4140399
• 摩尔折射率: 126.3779 cm^3
• 极化性: 49.175663 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -6.15
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5