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

• ChemBase编号: 419839
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCc1ccc(cc1)OC)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)CCc2ccc(cc2)OC)CCC1=O
• InChI: InChI=1S/C21H30N2O4/c1-27-18-6-3-17(4-7-18)5-8-19(25)22-12-2-10-21(15-22)11-9-20(26)23(16-21)13-14-24/h3-4,6-7,24H,2,5,8-16H2,1H3
• InChIKey: GELKMQROTUBVCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[3-(4-methoxyphenyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[3-(4-methoxyphenyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[3-(4-methoxyphenyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8886493
• LogD (pH = 7.4): 0.8886498
• Log P: 0.8886498
• 摩尔折射率: 103.3458 cm^3
• 极化性: 40.218647 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.57
• LOG S: -3.27
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6