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

• ChemBase编号: 371086
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: C12(C(C1)C(=O)NCCc1nc3c(n1C)cccc3)CCN(Cc1nc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(n1)CN1CCC2(CC1)CC2C(=O)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C25H31N5O/c1-18-6-5-7-19(27-18)17-30-14-11-25(12-15-30)16-20(25)24(31)26-13-10-23-28-21-8-3-4-9-22(21)29(23)2/h3-9,20H,10-17H2,1-2H3,(H,26,31)
• InChIKey: KCBAQQGEMSFQIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.57045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20188536
• LogD (pH = 7.4): 1.647316
• Log P: 2.067583
• 摩尔折射率: 121.2816 cm^3
• 极化性: 48.419285 Å^3
• 极化表面积: 63.05 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: 1.39
• LOG S: -4.64
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6