7-[(3-methoxyphenyl)methyl]-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 395602
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(Cc2cnc(nc2)OC)CC1
• Canonical SMILES: COc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H28N4O3/c1-28-19-6-3-5-17(11-19)15-26-9-4-7-22(20(26)27)8-10-25(16-22)14-18-12-23-21(29-2)24-13-18/h3,5-6,11-13H,4,7-10,14-16H2,1-2H3
• InChIKey: ATWJGDRKLAHZOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxybenzyl)-2-[(2-methoxy-5-pyrimidinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.793742
• LogD (pH = 7.4): 0.96666884
• Log P: 2.030958
• 摩尔折射率: 111.3629 cm^3
• 极化性: 42.8683 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 2.01
• LOG S: -1.92
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4