8-[(2-chloro-4-fluorophenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 736968
• 分子式: C19H26ClFN2O2
• 平均质量: 368.8733432
• 单一同位素质量: 368.16668398
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(cc(cc1)F)Cl)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc(cc2Cl)F)CCC1=O
• InChI: InChI=1S/C19H26ClFN2O2/c20-17-11-16(21)4-3-15(17)12-22-8-1-6-19(13-22)7-5-18(25)23(14-19)9-2-10-24/h3-4,11,24H,1-2,5-10,12-14H2
• InChIKey: JVMBQZHLCGFHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chloro-4-fluorophenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2-chloro-4-fluorophenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-chloro-4-fluorobenzyl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.047592573
• LogD (pH = 7.4): 1.6983061
• Log P: 2.0716977
• 摩尔折射率: 97.7877 cm^3
• 极化性: 37.730297 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.5
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5