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

• ChemBase编号: 690670
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H28N4O2/c1-2-27-23(30)28(21-15-19-5-3-4-6-20(19)16-21)22(29)24(27)9-13-26(14-10-24)17-18-7-11-25-12-8-18/h3-8,11-12,21H,2,9-10,13-17H2,1H3
• InChIKey: GGXWTGUNRDHGTH-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-(pyridin-4-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-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(4-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47973895
• LogD (pH = 7.4): 1.2952366
• Log P: 2.2284834
• 摩尔折射率: 115.8821 cm^3
• 极化性: 44.714172 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.99
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3