1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(quinoxalin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 822255
• 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(CC2)Cc1cc2nccnc2cc1)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)nccn2)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H31N5O4/c1-35-15-14-32-26(34)31(19-20-4-3-5-22(16-20)36-2)25(33)27(32)8-12-30(13-9-27)18-21-6-7-23-24(17-21)29-11-10-28-23/h3-7,10-11,16-17H,8-9,12-15,18-19H2,1-2H3
• InChIKey: NYPVYKGMTNMMPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(quinoxalin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(quinoxalin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-8-(6-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): -1.1163514
• LogD (pH = 7.4): 0.6194012
• Log P: 1.822217
• 摩尔折射率: 134.4547 cm^3
• 极化性: 53.436504 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: -2.92
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6