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

• ChemBase编号: 562096
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(CO)CO)CC1
• Canonical SMILES: OCC(N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)C)CO
• InChI: InChI=1S/C19H28N2O3/c1-15-4-2-5-16(10-15)11-20-8-3-6-19(18(20)24)7-9-21(14-19)17(12-22)13-23/h2,4-5,10,17,22-23H,3,6-9,11-14H2,1H3
• InChIKey: UNKAOIBXGZHFJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.738041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2982144
• LogD (pH = 7.4): -0.93888956
• Log P: 1.0595361
• 摩尔折射率: 94.5096 cm^3
• 极化性: 36.70549 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.67
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5