2-(2-hydroxyethyl)-8-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 440193
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)CN(Cc2ccccn2)C)CCC1=O
• InChI: InChI=1S/C20H30N4O3/c1-22(13-17-5-2-3-9-21-17)14-19(27)23-10-4-7-20(15-23)8-6-18(26)24(16-20)11-12-25/h2-3,5,9,25H,4,6-8,10-16H2,1H3
• InChIKey: YCXJBOPVMQQABA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[N-methyl-N-(pyridin-2-ylmethyl)glycyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.301292
• LogD (pH = 7.4): -0.7664917
• Log P: -0.7528163
• 摩尔折射率: 102.9222 cm^3
• 极化性: 40.170513 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -1.95
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6