1-methyl-8-[(6-methylpyridin-2-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 514564
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1nc(ccc1)C)C)CCc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCC2(CC1)C(=O)N(C(=O)N2C)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c1-18-7-6-10-20(24-18)17-26-15-12-23(13-16-26)21(28)27(22(29)25(23)2)14-11-19-8-4-3-5-9-19/h3-10H,11-17H2,1-2H3
• InChIKey: CFJYBBNJUYNPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(6-methylpyridin-2-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[(6-methylpyridin-2-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[(6-methyl-2-pyridinyl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.094888754
• LogD (pH = 7.4): 1.5767205
• Log P: 1.984862
• 摩尔折射率: 112.223 cm^3
• 极化性: 43.528786 Å^3
• 极化表面积: 56.75 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: 1.93
• LOG S: -4.03
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5