2-(2-hydroxyethyl)-8-(2-methyl-2-phenylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 718578
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCO)CCC1)C(c1ccccc1)(C)C
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)C(c2ccccc2)(C)C)CCC1=O
• InChI: InChI=1S/C21H30N2O3/c1-20(2,17-7-4-3-5-8-17)19(26)23-12-6-10-21(16-23)11-9-18(25)22(15-21)13-14-24/h3-5,7-8,24H,6,9-16H2,1-2H3
• InChIKey: BSLVDNDXAZOMHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-(2-methyl-2-phenylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-(2-methyl-2-phenylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-(2-methyl-2-phenylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7007521
• LogD (pH = 7.4): 1.700753
• Log P: 1.700753
• 摩尔折射率: 101.3571 cm^3
• 极化性: 39.52892 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.38
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4