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

• ChemBase编号: 444255
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: OCC(N1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C25H31N3O3/c1-20(19-29)26-16-13-25(14-17-26)23(30)27(18-22-10-6-3-7-11-22)24(31)28(25)15-12-21-8-4-2-5-9-21/h2-11,20,29H,12-19H2,1H3
• InChIKey: VHGSOLMCWZLTKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.12156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34001198
• LogD (pH = 7.4): 1.3514153
• Log P: 2.7161653
• 摩尔折射率: 121.0217 cm^3
• 极化性: 46.965446 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.73
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7