N-[(6-methylpyridin-2-yl)methyl]-6-(naphthalene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 404822
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: C12(C(C1)C(=O)NCc1nc(ccc1)C)CCN(C(=O)c1c3c(ccc1)cccc3)CC2
• Canonical SMILES: Cc1cccc(n1)CNC(=O)C1CC21CCN(CC2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C26H27N3O2/c1-18-6-4-9-20(28-18)17-27-24(30)23-16-26(23)12-14-29(15-13-26)25(31)22-11-5-8-19-7-2-3-10-21(19)22/h2-11,23H,12-17H2,1H3,(H,27,30)
• InChIKey: OVKYMJMPZASVLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylpyridin-2-yl)methyl]-6-(naphthalene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[(6-methylpyridin-2-yl)methyl]-6-(naphthalene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[(6-methyl-2-pyridinyl)methyl]-6-(1-naphthoyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.174484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5071383
• LogD (pH = 7.4): 2.5923371
• Log P: 2.593542
• 摩尔折射率: 120.2273 cm^3
• 极化性: 47.46817 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -6.19
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4