8-[3-(3,4-dimethylphenyl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 353720
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCc1cc(c(cc1)C)C)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)CCc2ccc(c(c2)C)C)CCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-17-4-5-19(14-18(17)2)6-7-20(26)23-11-3-9-22(15-23)10-8-21(27)24(16-22)12-13-25/h4-5,14,25H,3,6-13,15-16H2,1-2H3
• InChIKey: KZOXPQMZEKDSAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3,4-dimethylphenyl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[3-(3,4-dimethylphenyl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[3-(3,4-dimethylphenyl)propanoyl]-2-(2-hydroxyethyl)-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): 2.0731633
• LogD (pH = 7.4): 2.0731637
• Log P: 2.0731637
• 摩尔折射率: 106.965 cm^3
• 极化性: 41.217438 Å^3
• 极化表面积: 60.85 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: 2.57
• LOG S: -4.11
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5