1-ethyl-8-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 325960
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(=O)[nH]c3c(c1)cccc3)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2ccccc2[nH]c1=O)Cc1ccccn1
• InChI: InChI=1S/C25H27N5O3/c1-2-30-24(33)29(17-20-8-5-6-12-26-20)23(32)25(30)10-13-28(14-11-25)16-19-15-18-7-3-4-9-21(18)27-22(19)31/h3-9,12,15H,2,10-11,13-14,16-17H2,1H3,(H,27,31)
• InChIKey: KHRIUBBKYPDUBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(2-oxo-1H-quinolin-3-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 13.555732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.474038
• LogD (pH = 7.4): 0.2920987
• Log P: 1.4276642
• 摩尔折射率: 126.1622 cm^3
• 极化性: 47.594563 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -4.19
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4