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

• ChemBase编号: 613977
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H30N4O2/c1-3-21-24-13-19(14-25-21)15-26-11-9-23(17-26)8-5-10-27(22(23)28)16-18-6-4-7-20(12-18)29-2/h4,6-7,12-14H,3,5,8-11,15-17H2,1-2H3
• InChIKey: UQWXRARFWXZHAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3519639
• LogD (pH = 7.4): 1.4064951
• Log P: 2.6706269
• 摩尔折射率: 114.205 cm^3
• 极化性: 43.94302 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.66
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4