2-[2-(1H-imidazol-4-yl)ethyl]-9-(6-methylpyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 560997
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cnc(cc1)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C21H27N5O2/c1-16-2-3-17(12-23-16)20(28)25-10-7-21(8-11-25)6-4-19(27)26(14-21)9-5-18-13-22-15-24-18/h2-3,12-13,15H,4-11,14H2,1H3,(H,22,24)
• InChIKey: WDKPSLMMWCCVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(6-methylpyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(6-methylpyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(6-methylpyridin-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8237669
• LogD (pH = 7.4): -0.058413275
• Log P: -0.0060329526
• 摩尔折射率: 106.2711 cm^3
• 极化性: 40.460773 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -3.07
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4