3-methyl-7-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 573552
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(=O)N(CC2(O1)CN(CC(=O)N1c3c(cc(cc3)C)CCC1)CC2)C
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CN1CCC2(C1)CN(C(=O)O2)C
• InChI: InChI=1S/C19H25N3O3/c1-14-5-6-16-15(10-14)4-3-8-22(16)17(23)11-21-9-7-19(13-21)12-20(2)18(24)25-19/h5-6,10H,3-4,7-9,11-13H2,1-2H3
• InChIKey: LTOWETXZETUWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[2-(6-methyl-3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 17.546267
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.06253296
• LogD (pH = 7.4): 1.3962382
• Log P: 1.5296749
• 摩尔折射率: 94.8188 cm^3
• 极化性: 36.63755 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.12
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2