2-(2-hydroxyethyl)-9-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 452242
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN(Cc1ccncc1)C)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)CN(Cc2ccncc2)C)CCC1=O
• InChI: InChI=1S/C20H30N4O3/c1-22(14-17-3-8-21-9-4-17)15-19(27)23-10-6-20(7-11-23)5-2-18(26)24(16-20)12-13-25/h3-4,8-9,25H,2,5-7,10-16H2,1H3
• InChIKey: WPMFSHFBZTZAAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[N-methyl-N-(pyridin-4-ylmethyl)glycyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.361706
• LogD (pH = 7.4): -1.0991609
• Log P: -0.9901957
• 摩尔折射率: 103.5984 cm^3
• 极化性: 40.169437 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: -0.12
• LOG S: -1.84
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6