1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(quinoxalin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 612531
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3nccnc3ccc1)CC2)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc2c1nccn2)C
• InChI: InChI=1S/C26H29N5O3/c1-29-24(32)26(31(25(29)33)15-10-19-6-8-21(34-2)9-7-19)11-16-30(17-12-26)18-20-4-3-5-22-23(20)28-14-13-27-22/h3-9,13-14H,10-12,15-18H2,1-2H3
• InChIKey: KGDVPKUIDSOHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(quinoxalin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(quinoxalin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(5-quinoxalinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9021521
• LogD (pH = 7.4): 0.7874151
• Log P: 2.1578536
• 摩尔折射率: 128.1662 cm^3
• 极化性: 50.906258 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.56
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5