9-[(3-chloro-4-fluorophenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 747641
• 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(Cc1cc(c(cc1)F)Cl)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2ccc(c(c2)Cl)F)CCC1=O
• InChI: InChI=1S/C19H26ClFN2O2/c20-16-12-15(2-3-17(16)21)13-22-9-6-19(7-10-22)5-4-18(25)23(14-19)8-1-11-24/h2-3,12,24H,1,4-11,13-14H2
• InChIKey: DIJNDYKHXFYLPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-chloro-4-fluorophenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-chloro-4-fluorophenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-chloro-4-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): -0.24956402
• LogD (pH = 7.4): 1.4509431
• Log P: 1.9157903
• 摩尔折射率: 97.9417 cm^3
• 极化性: 37.74932 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