8-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 738980
• 分子式: C19H26ClFN2O2
• 平均质量: 368.8733432
• 单一同位素质量: 368.16668398
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(cc(cc1)F)Cl)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C19H26ClFN2O2/c1-14(2)5-8-23-13-19(25-18(23)24)6-9-22(10-7-19)12-15-3-4-16(21)11-17(15)20/h3-4,11,14H,5-10,12-13H2,1-2H3
• InChIKey: NUGLSQMIINGTKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-chloro-4-fluorobenzyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.225495
• LogD (pH = 7.4): 3.6968427
• Log P: 3.8975427
• 摩尔折射率: 97.3106 cm^3
• 极化性: 37.80053 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 4.14
• LOG S: -4.42
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5