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

• ChemBase编号: 708774
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(c(n(nc1C)C)C)CN1CC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CCC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)Cc2c(C)nn(c2C)C)CCC1=O
• InChI: InChI=1S/C22H32N6O/c1-16-10-24-19(11-23-16)12-28-15-22(8-6-21(28)29)7-5-9-27(14-22)13-20-17(2)25-26(4)18(20)3/h10-11H,5-9,12-15H2,1-4H3
• InChIKey: ITIYMSKCNDUNFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(trimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(1,3,5-trimethyl-1H-pyrazol-4-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): -2.755042
• LogD (pH = 7.4): -1.0287488
• Log P: 0.21585526
• 摩尔折射率: 124.6215 cm^3
• 极化性: 43.51896 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: 0.56
• LOG S: -2.57
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4