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

• ChemBase编号: 330570
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(cc(cc1)F)C)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)Cc1ccc(cc1C)F)C
• InChI: InChI=1S/C20H29FN2O2/c1-15(2)6-9-23-14-20(25-19(23)24)7-10-22(11-8-20)13-17-4-5-18(21)12-16(17)3/h4-5,12,15H,6-11,13-14H2,1-3H3
• InChIKey: RHVHFHVTPRRGCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-fluoro-2-methylphenyl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(4-fluoro-2-methylphenyl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(4-fluoro-2-methylbenzyl)-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): 1.182597
• LogD (pH = 7.4): 2.9566672
• Log P: 3.8069193
• 摩尔折射率: 97.547 cm^3
• 极化性: 37.657505 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: 4.45
• LOG S: -4.53
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5