8-[2-(1H-imidazol-1-yl)acetyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 459112
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cn1cncc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)Cn1cncc1
• InChI: InChI=1S/C20H26N6O2/c1-16-9-23-17(10-22-16)11-26-14-20(5-3-18(26)27)4-2-7-25(13-20)19(28)12-24-8-6-21-15-24/h6,8-10,15H,2-5,7,11-14H2,1H3
• InChIKey: HROROPXDPHUCBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(1H-imidazol-1-yl)acetyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(imidazol-1-yl)acetyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(1H-imidazol-1-ylacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7845596
• LogD (pH = 7.4): -1.3201112
• Log P: -1.2607342
• 摩尔折射率: 102.9859 cm^3
• 极化性: 39.79723 Å^3
• 极化表面积: 84.22 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: 0
• Log P: -0.62
• LOG S: -2.77
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4