2-(2-hydroxyethyl)-8-[4-(hydroxymethyl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 354472
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)c2ccc(cc2)CO)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2ccc(cc2)CO)CCC1=O
• InChI: InChI=1S/C19H26N2O4/c22-11-10-20-13-19(8-6-17(20)24)7-1-9-21(14-19)18(25)16-4-2-15(12-23)3-5-16/h2-5,22-23H,1,6-14H2
• InChIKey: KSHGNFJRQKULCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[4-(hydroxymethyl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[4-(hydroxymethyl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[4-(hydroxymethyl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.809531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14576311
• LogD (pH = 7.4): -0.14576276
• Log P: -0.14576274
• 摩尔折射率: 95.0461 cm^3
• 极化性: 36.272175 Å^3
• 极化表面积: 81.08 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: -1.05
• LOG S: -2.14
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4