8-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 782357
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CCC2)c(nn(c1)C)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C21H28N6O2/c1-15-9-23-17(10-22-15)11-27-14-21(7-5-19(27)28)6-4-8-26(13-21)20(29)18-12-25(3)24-16(18)2/h9-10,12H,4-8,11,13-14H2,1-3H3
• InChIKey: LJUYBQPEIXRUTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(1,3-dimethylpyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-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): -0.62727004
• LogD (pH = 7.4): -0.6271124
• Log P: -0.6271104
• 摩尔折射率: 119.8009 cm^3
• 极化性: 41.265545 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -0.8
• LOG S: -2.72
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3