2-(2-hydroxyethyl)-8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 737747
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCO)CCC1)C1(c2ccccc2)CCCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)C2(CCCC2)c2ccccc2)CCC1=O
• InChI: InChI=1S/C23H32N2O3/c26-16-15-24-17-22(13-9-20(24)27)10-6-14-25(18-22)21(28)23(11-4-5-12-23)19-7-2-1-3-8-19/h1-3,7-8,26H,4-6,9-18H2
• InChIKey: DENUQADBKXCHRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[(1-phenylcyclopentyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1261628
• LogD (pH = 7.4): 2.1261644
• Log P: 2.1261644
• 摩尔折射率: 108.7569 cm^3
• 极化性: 42.483047 Å^3
• 极化表面积: 60.85 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: 2.54
• LOG S: -4.17
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4