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

• ChemBase编号: 699449
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(=O)[nH]c3c(c1)cccc3)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2ccccc2[nH]c1=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H30N4O4/c1-3-31-26(34)30(17-19-7-6-9-22(15-19)35-2)25(33)27(31)11-13-29(14-12-27)18-21-16-20-8-4-5-10-23(20)28-24(21)32/h4-10,15-16H,3,11-14,17-18H2,1-2H3,(H,28,32)
• InChIKey: UJECZPQPTPWJFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(2-oxo-1H-quinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(3-methoxybenzyl)-8-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]-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): -0.4784244
• LogD (pH = 7.4): 1.2708476
• Log P: 2.4061935
• 摩尔折射率: 135.3045 cm^3
• 极化性: 51.00863 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.49
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 4