8-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 823399
• 分子式: C19H26ClFN2O2
• 平均质量: 368.8733432
• 单一同位素质量: 368.16668398
• SMILES: c1(c(c(ccc1F)C)Cl)CN1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2c(F)ccc(c2Cl)C)CCC1=O
• InChI: InChI=1S/C19H26ClFN2O2/c1-14-3-4-16(21)15(18(14)20)11-22-8-2-6-19(12-22)7-5-17(25)23(13-19)9-10-24/h3-4,24H,2,5-13H2,1H3
• InChIKey: GRFFPVUPHALAJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-chloro-6-fluoro-3-methylbenzyl)-2-(2-hydroxyethyl)-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): 0.53574306
• LogD (pH = 7.4): 2.1722574
• Log P: 2.5251594
• 摩尔折射率: 97.9635 cm^3
• 极化性: 37.65551 Å^3
• 极化表面积: 43.78 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: 2.12
• LOG S: -3.7
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4