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

• ChemBase编号: 729732
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: C12(C(=O)NCCN1C)CCN(Cc1c(C#Cc3ccccc3)cccc1)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)Cc1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C24H27N3O/c1-26-18-15-25-23(28)24(26)13-16-27(17-14-24)19-22-10-6-5-9-21(22)12-11-20-7-3-2-4-8-20/h2-10H,13-19H2,1H3,(H,25,28)
• InChIKey: OSVXECQFBHOMKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.961997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34978265
• LogD (pH = 7.4): 1.6715307
• Log P: 3.0138571
• 摩尔折射率: 108.7627 cm^3
• 极化性: 43.737648 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.83
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4