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

• ChemBase编号: 826927
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3nccnc3ccc1)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc2c1nccn2)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H31N5O4/c1-35-16-15-32-26(34)31(18-20-5-3-7-22(17-20)36-2)25(33)27(32)9-13-30(14-10-27)19-21-6-4-8-23-24(21)29-12-11-28-23/h3-8,11-12,17H,9-10,13-16,18-19H2,1-2H3
• InChIKey: NRZFWMYQOGQKRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2377881
• LogD (pH = 7.4): 0.45177948
• Log P: 1.822217
• 摩尔折射率: 134.4547 cm^3
• 极化性: 53.437534 Å^3
• 极化表面积: 88.1 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: 7
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.38
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6