9-(2-hydroxy-3-methoxybenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 825665
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCO)CC2)c(c(OC)ccc1)O
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2cccc(c2O)OC)CCC1=O
• InChI: InChI=1S/C19H26N2O5/c1-26-15-4-2-3-14(17(15)24)18(25)20-9-7-19(8-10-20)6-5-16(23)21(13-19)11-12-22/h2-4,22,24H,5-13H2,1H3
• InChIKey: YCDCYCMGABEEFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxy-3-methoxybenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-hydroxy-3-methoxybenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-(2-hydroxy-3-methoxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.716383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.65418106
• LogD (pH = 7.4): 0.63413996
• Log P: 0.65444297
• 摩尔折射率: 96.8283 cm^3
• 极化性: 36.974663 Å^3
• 极化表面积: 90.31 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: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.16
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 4