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

• ChemBase编号: 683555
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: CCC(N1CCC2(CC1)N(CCc1ccc(cc1)OC)C(=O)N(C2=O)CC(C)C)C
• InChI: InChI=1S/C24H37N3O3/c1-6-19(4)25-15-12-24(13-16-25)22(28)26(17-18(2)3)23(29)27(24)14-11-20-7-9-21(30-5)10-8-20/h7-10,18-19H,6,11-17H2,1-5H3
• InChIKey: BEGZQFDSXPYPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-3-isobutyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2779181
• LogD (pH = 7.4): 1.6066545
• Log P: 3.6477566
• 摩尔折射率: 119.5968 cm^3
• 极化性: 46.63674 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.28
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5