9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 851566
• 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)CCN(Cc1c(c(Cl)ccc1)F)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2cccc(c2F)Cl)CCC1=O
• InChI: InChI=1S/C19H26ClFN2O2/c20-16-4-1-3-15(18(16)21)13-22-10-7-19(8-11-22)6-5-17(25)23(14-19)9-2-12-24/h1,3-4,24H,2,5-14H2
• InChIKey: LVYMWWSHJLMZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-chloro-2-fluorobenzyl)-2-(3-hydroxypropyl)-2,9-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): -0.08203703
• LogD (pH = 7.4): 1.5579915
• Log P: 1.9157903
• 摩尔折射率: 97.9417 cm^3
• 极化性: 37.749126 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: 2.3
• LOG S: -3.85
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5