2-benzyl-8-(6-methyl-2-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 770454
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)CC2(C1)CCN(c1nc(nc(c1)C)CCC)CC2)Cc1ccccc1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-3-7-20-24-18(2)14-21(25-20)26-12-10-23(11-13-26)15-22(28)27(17-23)16-19-8-5-4-6-9-19/h4-6,8-9,14H,3,7,10-13,15-17H2,1-2H3
• InChIKey: ICWPCIILJPOWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-(6-methyl-2-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-(6-methyl-2-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-(6-methyl-2-propyl-4-pyrimidinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6231012
• LogD (pH = 7.4): 3.8286111
• Log P: 3.927015
• 摩尔折射率: 113.0819 cm^3
• 极化性: 42.803604 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: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.87
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5