2-(1,3-dihydroxypropan-2-yl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 633341
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C12(C(=O)N(CCCc3ccccc3)CCC2)CN(C(CO)CO)CC1
• Canonical SMILES: OCC(N1CCC2(C1)CCCN(C2=O)CCCc1ccccc1)CO
• InChI: InChI=1S/C20H30N2O3/c23-14-18(15-24)22-13-10-20(16-22)9-5-12-21(19(20)25)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,18,23-24H,4-5,8-16H2
• InChIKey: LVNRLXDCOIWHEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dihydroxypropan-2-yl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1,3-dihydroxypropan-2-yl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-hydroxy-1-(hydroxymethyl)ethyl]-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.738055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0727596
• LogD (pH = 7.4): -0.70014846
• Log P: 1.2793446
• 摩尔折射率: 98.8244 cm^3
• 极化性: 38.62548 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.22
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7