2-[(5-methylpyrazin-2-yl)methyl]-8-(pyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 763160
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1nnccc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1cccnn1
• InChI: InChI=1S/C20H24N6O2/c1-15-10-22-16(11-21-15)12-26-14-20(7-5-18(26)27)6-3-9-25(13-20)19(28)17-4-2-8-23-24-17/h2,4,8,10-11H,3,5-7,9,12-14H2,1H3
• InChIKey: ALOSQEXLHAYQDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyridazin-3-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9979495
• LogD (pH = 7.4): -0.9979329
• Log P: -0.9979327
• 摩尔折射率: 103.6404 cm^3
• 极化性: 39.15591 Å^3
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.67
• LOG S: -1.86
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 3