3-ethyl-8-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 542566
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ccc(C#CCO)cc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1ccc(cc1)C#CCO
• InChI: InChI=1S/C19H24N2O3/c1-2-21-15-19(24-18(21)23)9-11-20(12-10-19)14-17-7-5-16(6-8-17)4-3-13-22/h5-8,22H,2,9-15H2,1H3
• InChIKey: VIXJGKBGQBIAFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[4-(3-hydroxyprop-1-yn-1-yl)benzyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.117991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1668143
• LogD (pH = 7.4): 0.6006573
• Log P: 1.6031802
• 摩尔折射率: 91.0636 cm^3
• 极化性: 35.747646 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.63
• LOG S: -2.83
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5