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

• ChemBase编号: 518056
• 分子式: C12H22N2O3
• 平均质量: 242.31468
• 单一同位素质量: 242.16304257
• SMILES: C12(C(=O)N(CCC2)C)CN(C(CO)CO)CC1
• Canonical SMILES: OCC(N1CCC2(C1)CCCN(C2=O)C)CO
• InChI: InChI=1S/C12H22N2O3/c1-13-5-2-3-12(11(13)17)4-6-14(9-12)10(7-15)8-16/h10,15-16H,2-9H2,1H3
• InChIKey: XURBXFDMGOZZBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.737982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.5560465
• LogD (pH = 7.4): -3.2489421
• Log P: -1.1783584
• 摩尔折射率: 64.8558 cm^3
• 极化性: 25.381256 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.53
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3