6-(3-cyclopentylpropanoyl)-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 451927
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C12(C(C1)C(=O)NCc1nc(ccc1)C)CCN(C(=O)CCC1CCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CCC1CCCC1)NCc1cccc(n1)C
• InChI: InChI=1S/C23H33N3O2/c1-17-5-4-8-19(25-17)16-24-22(28)20-15-23(20)11-13-26(14-12-23)21(27)10-9-18-6-2-3-7-18/h4-5,8,18,20H,2-3,6-7,9-16H2,1H3,(H,24,28)
• InChIKey: AVGBQRYTQWKHAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.233447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9655904
• LogD (pH = 7.4): 2.0507896
• Log P: 2.0519946
• 摩尔折射率: 108.8839 cm^3
• 极化性: 42.728794 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.22
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6