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

• ChemBase编号: 685412
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CCc1ccc(cc1)OC)C
• Canonical SMILES: COCC(N1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccc(cc1)OC)C)C
• InChI: InChI=1S/C21H31N3O4/c1-16(15-27-3)23-13-10-21(11-14-23)19(25)22(2)20(26)24(21)12-9-17-5-7-18(28-4)8-6-17/h5-8,16H,9-15H2,1-4H3
• InChIKey: GHAOCGMAYPBVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-8-(1-methoxypropan-2-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-8-(1-methoxypropan-2-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-methoxy-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6419315
• LogD (pH = 7.4): 0.014568055
• Log P: 1.4771475
• 摩尔折射率: 107.6235 cm^3
• 极化性: 41.818787 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.94
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5