8-(1,3-dihydroxypropan-2-yl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 589937
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(C(CO)CO)CC2
• Canonical SMILES: OCC(N1CCC2(CC1)CN(C(=O)O2)CC(c1ccccc1)C)CO
• InChI: InChI=1S/C19H28N2O4/c1-15(16-5-3-2-4-6-16)11-21-14-19(25-18(21)24)7-9-20(10-8-19)17(12-22)13-23/h2-6,15,17,22-23H,7-14H2,1H3
• InChIKey: FYNGTTJONWZJIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-dihydroxypropan-2-yl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1,3-dihydroxypropan-2-yl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[2-hydroxy-1-(hydroxymethyl)ethyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.738376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7832445
• LogD (pH = 7.4): -0.009234835
• Log P: 0.873075
• 摩尔折射率: 95.3486 cm^3
• 极化性: 37.487507 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6