2-[2-(1H-imidazol-4-yl)ethyl]-8-(4-methylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 415623
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1)c1c(ccnc1)C
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)C(=O)c1cnccc1C
• InChI: InChI=1S/C21H27N5O2/c1-16-4-8-22-12-18(16)20(28)26-9-2-6-21(14-26)7-3-19(27)25(13-21)10-5-17-11-23-15-24-17/h4,8,11-12,15H,2-3,5-7,9-10,13-14H2,1H3,(H,23,24)
• InChIKey: BTXVACNMMOGKES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(4-methylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(4-methylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(4-methylpyridin-3-yl)carbonyl]-2,8-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): -0.30358732
• LogD (pH = 7.4): 0.47929448
• Log P: 0.53192574
• 摩尔折射率: 106.5668 cm^3
• 极化性: 40.45985 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: -0.13
• LOG S: -3.18
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4