8-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 700734
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C18H21N3O3/c1-12-2-3-13-9-14(16(22)20-15(13)8-12)10-21-6-4-18(5-7-21)11-19-17(23)24-18/h2-3,8-9H,4-7,10-11H2,1H3,(H,19,23)(H,20,22)
• InChIKey: UFFIRPGTPUAJLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 7-methyl-3-[(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.801428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4100956
• LogD (pH = 7.4): 0.35964623
• Log P: 1.3356489
• 摩尔折射率: 92.5488 cm^3
• 极化性: 34.628536 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.49
• LOG S: -3.71
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 2