2-(2-hydroxyethyl)-9-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 649624
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(ccc1OC)C(C)C)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2cc(ccc2OC)C(C)C)CCC1=O
• InChI: InChI=1S/C22H34N2O3/c1-17(2)18-4-5-20(27-3)19(14-18)15-23-10-8-22(9-11-23)7-6-21(26)24(16-22)12-13-25/h4-5,14,17,25H,6-13,15-16H2,1-3H3
• InChIKey: LQCBXJZNITZLOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[(5-isopropyl-2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-(5-isopropyl-2-methoxybenzyl)-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): -0.75021976
• LogD (pH = 7.4): 0.98316133
• Log P: 2.1964219
• 摩尔折射率: 108.7091 cm^3
• 极化性: 42.28289 Å^3
• 极化表面积: 53.01 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: 2.58
• LOG S: -4.13
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6