3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-(quinoxalin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 425704
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3nccnc3ccc1)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc2c1nccn2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H31N5O3/c1-36-16-15-32-27(35)33(23-17-20-5-2-3-6-21(20)18-23)26(34)28(32)9-13-31(14-10-28)19-22-7-4-8-24-25(22)30-12-11-29-24/h2-8,11-12,23H,9-10,13-19H2,1H3
• InChIKey: KBXNYWIYCKMLRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-(quinoxalin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-(quinoxalin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.69180006
• LogD (pH = 7.4): 0.9977675
• Log P: 2.368205
• 摩尔折射率: 135.7263 cm^3
• 极化性: 53.875298 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: 2.13
• LOG S: -3.33
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5