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

• ChemBase编号: 557533
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)OC)C)CC2)CC(O)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCC2(CC1)CCC(=O)N(C2)CC(O)C
• InChI: InChI=1S/C21H32N2O3/c1-16-12-18(4-5-19(16)26-3)14-22-10-8-21(9-11-22)7-6-20(25)23(15-21)13-17(2)24/h4-5,12,17,24H,6-11,13-15H2,1-3H3
• InChIKey: XGKHBXDAFSURPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2498733
• LogD (pH = 7.4): 0.3986544
• Log P: 1.881409
• 摩尔折射率: 103.9783 cm^3
• 极化性: 40.444057 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: 2.05
• LOG S: -3.58
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5