2-(2-hydroxyethyl)-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 646018
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(O)ccc1)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2cccc(c2)O)CCC1=O
• InChI: InChI=1S/C18H26N2O3/c21-10-9-20-14-18(7-5-17(20)23)6-2-8-19(13-18)12-15-3-1-4-16(22)11-15/h1,3-4,11,21-22H,2,5-10,12-14H2
• InChIKey: PCVLYGRGSSWOFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-hydroxybenzyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.472034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.838203
• LogD (pH = 7.4): -0.0797037
• Log P: 0.71650445
• 摩尔折射率: 89.882 cm^3
• 极化性: 34.92622 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -1.56
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4