1-(2-methylpropyl)-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: 561160
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(=O)[nH]c3c(c1)cccc3)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2ccccc2[nH]c1=O)Cc1ccccn1)C
• InChI: InChI=1S/C27H31N5O3/c1-19(2)16-32-26(35)31(18-22-8-5-6-12-28-22)25(34)27(32)10-13-30(14-11-27)17-21-15-20-7-3-4-9-23(20)29-24(21)33/h3-9,12,15,19H,10-11,13-14,16-18H2,1-2H3,(H,29,33)
• InChIKey: JXHUXRWGYQFZSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-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-(2-methylpropyl)-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-isobutyl-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): -0.5865426
• LogD (pH = 7.4): 1.1795942
• Log P: 2.3151593
• 摩尔折射率: 135.1578 cm^3
• 极化性: 51.273853 Å^3
• 极化表面积: 85.85 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: 1.23
• LOG S: -4.39
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5