2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 857475
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C18H24N4O2/c1-21-8-3-6-18(17(21)24)7-9-22(11-18)16-13(15(19)23)10-12-4-2-5-14(12)20-16/h10H,2-9,11H2,1H3,(H2,19,23)
• InChIKey: IEPUTBLTUAAXDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.059951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5357086
• LogD (pH = 7.4): 1.125352
• Log P: 1.1422256
• 摩尔折射率: 92.7919 cm^3
• 极化性: 34.39535 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.4
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 2