2-(2-hydroxyethyl)-9-[(4-methoxy-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 339691
• 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)CCN(Cc1c(cc(cc1)OC)C)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2ccc(cc2C)OC)CCC1=O
• InChI: InChI=1S/C20H30N2O3/c1-16-13-18(25-2)4-3-17(16)14-21-9-7-20(8-10-21)6-5-19(24)22(15-20)11-12-23/h3-4,13,23H,5-12,14-15H2,1-2H3
• InChIKey: NNXHEZITOIUDLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[(4-methoxy-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[(4-methoxy-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-(4-methoxy-2-methylbenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7423246
• LogD (pH = 7.4): -0.15480214
• Log P: 1.4648341
• 摩尔折射率: 99.5595 cm^3
• 极化性: 38.60215 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: 1.7
• LOG S: -3.18
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5