8-[2-(oxolan-3-yl)ethyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 836456
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)CCC1COCC1)CCc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCc1ccccc1)CCN(CC2)CCC1COCC1
• InChI: InChI=1S/C21H30N2O3/c24-20-23(12-7-18-4-2-1-3-5-18)17-21(26-20)9-13-22(14-10-21)11-6-19-8-15-25-16-19/h1-5,19H,6-17H2
• InChIKey: PNJZZLREHBAUSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(oxolan-3-yl)ethyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(oxolan-3-yl)ethyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-phenylethyl)-8-[2-(tetrahydrofuran-3-yl)ethyl]-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): -1.0958267
• LogD (pH = 7.4): 0.2901658
• Log P: 2.250326
• 摩尔折射率: 101.9157 cm^3
• 极化性: 39.883762 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.36
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6