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

• ChemBase编号: 693111
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(c(n(nc1)C)C)CN1CC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CCC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H30N6O/c1-16-9-23-19(11-22-16)13-27-15-21(7-5-20(27)28)6-4-8-26(14-21)12-18-10-24-25(3)17(18)2/h9-11H,4-8,12-15H2,1-3H3
• InChIKey: XFQOOJDMENRGEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): -2.736558
• LogD (pH = 7.4): -0.9755234
• Log P: 0.08448509
• 摩尔折射率: 120.03 cm^3
• 极化性: 41.75868 Å^3
• 极化表面积: 67.15 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: 0.1
• LOG S: -3.38
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4