2-(2-hydroxyethyl)-8-(2,4,5-trimethylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 769063
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCO)CCC1)c1cc(c(cc1C)C)C
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2cc(C)c(cc2C)C)CCC1=O
• InChI: InChI=1S/C21H30N2O3/c1-15-11-17(3)18(12-16(15)2)20(26)23-8-4-6-21(14-23)7-5-19(25)22(13-21)9-10-24/h11-12,24H,4-10,13-14H2,1-3H3
• InChIKey: HUGFVNUALIUGJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-(2,4,5-trimethylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-(2,4,5-trimethylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-(2,4,5-trimethylbenzoyl)-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): 2.1618507
• LogD (pH = 7.4): 2.1618512
• Log P: 2.1618512
• 摩尔折射率: 103.3538 cm^3
• 极化性: 39.086086 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.11
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3