8-(1-hydroxypropan-2-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 669426
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: OCC(N1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccc(cc1)OC)CC(C)C)C
• InChI: InChI=1S/C23H35N3O4/c1-17(2)15-25-21(28)23(10-13-24(14-11-23)18(3)16-27)26(22(25)29)12-9-19-5-7-20(30-4)8-6-19/h5-8,17-18,27H,9-16H2,1-4H3
• InChIKey: YHQYSHCBOOMELO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-hydroxypropan-2-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-hydroxypropan-2-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-hydroxy-1-methylethyl)-3-isobutyl-1-[2-(4-methoxyphenyl)ethyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9778533
• LogD (pH = 7.4): 0.71357393
• Log P: 2.078324
• 摩尔折射率: 116.6165 cm^3
• 极化性: 45.423668 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.87
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6