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

• ChemBase编号: 386206
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CCc1ccc(cc1)OC)C
• Canonical SMILES: OCC(N1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccc(cc1)OC)C)C
• InChI: InChI=1S/C20H29N3O4/c1-15(14-24)22-12-9-20(10-13-22)18(25)21(2)19(26)23(20)11-8-16-4-6-17(27-3)7-5-16/h4-7,15,24H,8-14H2,1-3H3
• InChIKey: PWWSTISXUDKYTA-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-methyl-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-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-hydroxy-1-methylethyl)-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-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): -2.2221565
• LogD (pH = 7.4): -0.53072935
• Log P: 0.83402103
• 摩尔折射率: 102.8723 cm^3
• 极化性: 39.91035 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.16
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5