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

• ChemBase编号: 660976
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)C
• InChI: InChI=1S/C23H30N4O/c1-3-21-24-13-20(14-25-21)15-26-11-9-23(17-26)8-5-10-27(22(23)28)16-19-7-4-6-18(2)12-19/h4,6-7,12-14H,3,5,8-11,15-17H2,1-2H3
• InChIKey: DWRJFZSUCCGZPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33592847
• LogD (pH = 7.4): 2.092425
• Log P: 3.3665178
• 摩尔折射率: 112.783 cm^3
• 极化性: 43.196392 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.67
• LOG S: -3.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4