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

• ChemBase编号: 373515
• 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(Cn3nccc3)cccc1)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H27N5O/c1-23-14-10-21-19(26)20(23)7-12-24(13-8-20)15-17-5-2-3-6-18(17)16-25-11-4-9-22-25/h2-6,9,11H,7-8,10,12-16H2,1H3,(H,21,26)
• InChIKey: BYXFEBBWJUEBKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.240249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5136712
• LogD (pH = 7.4): -0.592864
• Log P: 1.0451208
• 摩尔折射率: 114.4421 cm^3
• 极化性: 39.70659 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.26
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4