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

• ChemBase编号: 652400
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: N1(C(=O)CC2(C1)CCN(CCC1COCC1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)CCC1COCC1
• InChI: InChI=1S/C23H34N2O2/c26-22-17-23(19-25(22)12-4-7-20-5-2-1-3-6-20)10-14-24(15-11-23)13-8-21-9-16-27-18-21/h1-3,5-6,21H,4,7-19H2
• InChIKey: AQEBOQRMLGVKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(oxolan-3-yl)ethyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(oxolan-3-yl)ethyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-phenylpropyl)-8-[2-(tetrahydro-3-furanyl)ethyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9188137
• LogD (pH = 7.4): 0.19751845
• Log P: 2.509634
• 摩尔折射率: 109.8113 cm^3
• 极化性: 42.882202 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.59
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7