3-ethyl-8-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 846668
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: C1(=O)N(CC2(O1)CCN(CC1(c3cc(F)ccc3)COCC1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)CC1(COCC1)c1cccc(c1)F
• InChI: InChI=1S/C20H27FN2O3/c1-2-23-14-20(26-18(23)24)6-9-22(10-7-20)13-19(8-11-25-15-19)16-4-3-5-17(21)12-16/h3-5,12H,2,6-11,13-15H2,1H3
• InChIKey: LHTNBQOJELSOLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-{[3-(3-fluorophenyl)tetrahydrofuran-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9520273
• LogD (pH = 7.4): 0.79085475
• Log P: 1.9598452
• 摩尔折射率: 97.2512 cm^3
• 极化性: 37.649445 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.35
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4