2-(2-hydroxyethyl)-8-[(2-methoxy-4-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 426878
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(cc(cc1)C)OC)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2ccc(cc2OC)C)CCC1=O
• InChI: InChI=1S/C20H30N2O3/c1-16-4-5-17(18(12-16)25-2)13-21-9-3-7-20(14-21)8-6-19(24)22(15-20)10-11-23/h4-5,12,23H,3,6-11,13-15H2,1-2H3
• InChIKey: JYMPXVSQJBTSGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[(2-methoxy-4-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[(2-methoxy-4-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-(2-methoxy-4-methylbenzyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2514573
• LogD (pH = 7.4): 0.50044125
• Log P: 1.6207415
• 摩尔折射率: 99.4055 cm^3
• 极化性: 38.602135 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.29
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5