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

• ChemBase编号: 823410
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C12(C(=O)N(CCC2)C)CN(CC(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(CN1CCC2(C1)CCCN(C2=O)C)NCCc1ccccc1
• InChI: InChI=1S/C19H27N3O2/c1-21-12-5-9-19(18(21)24)10-13-22(15-19)14-17(23)20-11-8-16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3,(H,20,23)
• InChIKey: CNKVDXAQKBZUQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.720801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7367603
• LogD (pH = 7.4): 0.028848482
• Log P: 1.0499296
• 摩尔折射率: 94.7721 cm^3
• 极化性: 36.75294 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.41
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5