2-[2-(1H-imidazol-4-yl)ethyl]-8-(4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 763539
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1)c1c(ncnc1)C
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)C(=O)c1cncnc1C
• InChI: InChI=1S/C20H26N6O2/c1-15-17(10-22-13-23-15)19(28)26-7-2-5-20(12-26)6-3-18(27)25(11-20)8-4-16-9-21-14-24-16/h9-10,13-14H,2-8,11-12H2,1H3,(H,21,24)
• InChIKey: MNIMCFQAQDQVSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(4-methylpyrimidin-5-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3450065
• LogD (pH = 7.4): -0.6079696
• Log P: -0.5559634
• 摩尔折射率: 104.9383 cm^3
• 极化性: 39.594917 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.47
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4