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

• ChemBase编号: 650518
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CCC2)n(ncc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1ccnn1C
• InChI: InChI=1S/C20H26N6O2/c1-15-10-22-16(11-21-15)12-26-14-20(7-4-18(26)27)6-3-9-25(13-20)19(28)17-5-8-23-24(17)2/h5,8,10-11H,3-4,6-7,9,12-14H2,1-2H3
• InChIKey: JWZVKJAGBJDPLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-1H-pyrazole-5-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-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): -0.83850956
• LogD (pH = 7.4): -0.8384798
• Log P: -0.83847946
• 摩尔折射率: 115.0869 cm^3
• 极化性: 39.510464 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: -1.88
• LOG S: -1.69
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3