8-[2-(2-hydroxyethoxy)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 661829
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)CCC2(C1)CN(CCC2)CCOCCO)Cc1ncc(nc1)C
• Canonical SMILES: OCCOCCN1CCCC2(C1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C19H30N4O3/c1-16-11-21-17(12-20-16)13-23-15-19(5-3-18(23)25)4-2-6-22(14-19)7-9-26-10-8-24/h11-12,24H,2-10,13-15H2,1H3
• InChIKey: BYKNEZIFPFPSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-hydroxyethoxy)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(2-hydroxyethoxy)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[2-(2-hydroxyethoxy)ethyl]-2-[(5-methyl-2-pyrazinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.121228
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.991819
• LogD (pH = 7.4): -2.2716806
• Log P: -1.0044869
• 摩尔折射率: 98.7001 cm^3
• 极化性: 38.689045 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.55
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7