3-ethyl-8-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 571740
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1cc2cc(OC)ccc2[nH]c1=O
• InChI: InChI=1S/C20H25N3O4/c1-3-23-13-20(27-19(23)25)6-8-22(9-7-20)12-15-10-14-11-16(26-2)4-5-17(14)21-18(15)24/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,21,24)
• InChIKey: VVIZEKUWHSPWRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]-6-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.072671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3525296
• LogD (pH = 7.4): 0.42103153
• Log P: 1.2450403
• 摩尔折射率: 103.6161 cm^3
• 极化性: 39.07362 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.05
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 4