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

• ChemBase编号: 767391
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3nccnc3ccc1)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc2c1nccn2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H29N5O2/c1-2-31-26(34)32(22-16-19-6-3-4-7-20(19)17-22)25(33)27(31)10-14-30(15-11-27)18-21-8-5-9-23-24(21)29-13-12-28-23/h3-9,12-13,22H,2,10-11,14-18H2,1H3
• InChIKey: VWAZEPMOQBKVSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-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-ethyl-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-ethyl-8-(5-quinoxalinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28801736
• LogD (pH = 7.4): 1.4015498
• Log P: 2.7719884
• 摩尔折射率: 129.4314 cm^3
• 极化性: 51.348545 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.67
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3