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

• ChemBase编号: 754591
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-24-22(28)26(18-20-10-6-3-7-11-20)21(27)23(24)13-16-25(17-14-23)15-12-19-8-4-2-5-9-19/h2-11H,12-18H2,1H3
• InChIKey: PXDNYYWMSLDQPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2828039
• LogD (pH = 7.4): 1.2301698
• Log P: 2.9896924
• 摩尔折射率: 110.3106 cm^3
• 极化性: 42.589893 Å^3
• 极化表面积: 43.86 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: 2.73
• LOG S: -4.13
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5