1-methyl-8-(6-methylpyrimidin-4-yl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 699345
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(c1cc(ncn1)C)CC2)C
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)c1ncnc(c1)C)c1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-15-12-18(22-14-21-15)24-10-8-20(9-11-24)13-17(19(25)23(20)2)16-6-4-3-5-7-16/h3-7,12,14,17H,8-11,13H2,1-2H3
• InChIKey: LVSNRTJHCNGWJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-(6-methylpyrimidin-4-yl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-8-(6-methylpyrimidin-4-yl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-8-(6-methyl-4-pyrimidinyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3834097
• LogD (pH = 7.4): 1.9492557
• Log P: 1.9648694
• 摩尔折射率: 99.2326 cm^3
• 极化性: 37.353912 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.39
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2