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

• ChemBase编号: 686925
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COCC(N1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccc(cc1)OC)CC(C)C)C
• InChI: InChI=1S/C24H37N3O4/c1-18(2)16-26-22(28)24(11-14-25(15-12-24)19(3)17-30-4)27(23(26)29)13-10-20-6-8-21(31-5)9-7-20/h6-9,18-19H,10-17H2,1-5H3
• InChIKey: OPYQXJXIRJUICO-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-(2-methylpropyl)-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-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-8-(2-methoxy-1-methylethyl)-1-[2-(4-methoxyphenyl)ethyl]-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): -0.39762822
• LogD (pH = 7.4): 1.2588713
• Log P: 2.7214508
• 摩尔折射率: 121.3677 cm^3
• 极化性: 47.334644 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.78
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6