2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 564713
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(C(=O)N(CCC2)CCO)CN(CC(=O)NCCc2ccccc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)CC(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c24-14-13-23-11-4-8-20(19(23)26)9-12-22(16-20)15-18(25)21-10-7-17-5-2-1-3-6-17/h1-3,5-6,24H,4,7-16H2,(H,21,25)
• InChIKey: ZSGWNKZEVFYDEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-(2-phenylethyl)acetamide
• 别名: 2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.286093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3715382
• LogD (pH = 7.4): -0.60067946
• Log P: 0.35982758
• 摩尔折射率: 101.0644 cm^3
• 极化性: 39.219128 Å^3
• 极化表面积: 72.88 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: 1.49
• LOG S: -3.09
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7