2-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 496067
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C12(C(CNCC2)CO)CCN(CC(=O)NCCc2ccccc2)CC1
• Canonical SMILES: OCC1CNCCC21CCN(CC2)CC(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H31N3O2/c24-16-18-14-21-11-7-20(18)8-12-23(13-9-20)15-19(25)22-10-6-17-4-2-1-3-5-17/h1-5,18,21,24H,6-16H2,(H,22,25)
• InChIKey: KWPDKCPXXPSVGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-N-(2-phenylethyl)acetamide
• 别名: 2-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.274371
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.220805
• LogD (pH = 7.4): -2.7442605
• Log P: 0.3653596
• 摩尔折射率: 100.8566 cm^3
• 极化性: 39.535336 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.29
• LOG S: -2.82
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6