3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 324048
• 分子式: C28H30N4O2
• 平均质量: 454.5634
• 单一同位素质量: 454.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(nccc2)cc1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)cccn2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H30N4O2/c1-2-31-27(34)32(24-17-21-6-3-4-7-22(21)18-24)26(33)28(31)11-14-30(15-12-28)19-20-9-10-25-23(16-20)8-5-13-29-25/h3-10,13,16,24H,2,11-12,14-15,17-19H2,1H3
• InChIKey: JQONJPMODKOWHD-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-(quinolin-6-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-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(6-quinolinylmethyl)-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): 0.4991953
• LogD (pH = 7.4): 2.1856031
• Log P: 3.6038105
• 摩尔折射率: 131.9603 cm^3
• 极化性: 52.24941 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: 3.13
• LOG S: -5.58
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3