7-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 835855
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2cc(c(cc2)OC)O)CC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C21H30N2O3/c1-26-19-7-6-17(12-18(19)24)13-22-11-9-21(15-22)8-3-10-23(20(21)25)14-16-4-2-5-16/h6-7,12,16,24H,2-5,8-11,13-15H2,1H3
• InChIKey: XQGVUOTYXBNNTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(3-hydroxy-4-methoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.90811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47313875
• LogD (pH = 7.4): 1.1907996
• Log P: 2.3430583
• 摩尔折射率: 102.2007 cm^3
• 极化性: 39.778114 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: 2.57
• LOG S: -3.19
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4