1-methyl-9-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 406306
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C12(C(=O)NCCN1C)CCN(Cc1c(cc(n3nccc3)cc1)C)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C20H27N5O/c1-16-14-18(25-10-3-8-22-25)5-4-17(16)15-24-11-6-20(7-12-24)19(26)21-9-13-23(20)2/h3-5,8,10,14H,6-7,9,11-13,15H2,1-2H3,(H,21,26)
• InChIKey: SDAQBEWFMGCQCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.559479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1693077
• LogD (pH = 7.4): -0.36357644
• Log P: 1.4920275
• 摩尔折射率: 104.329 cm^3
• 极化性: 40.392 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.8
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3