8-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 428555
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1CCC2(OC(=O)OC2)CC1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1cc2cc3CCCc3cc2[nH]c1=O
• InChI: InChI=1S/C20H22N2O4/c23-18-16(9-15-8-13-2-1-3-14(13)10-17(15)21-18)11-22-6-4-20(5-7-22)12-25-19(24)26-20/h8-10H,1-7,11-12H2,(H,21,23)
• InChIKey: SXGWZDPXRJXHLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-({2-oxo-1H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 3-[(2-oxo-1,3-dioxa-8-azaspiro[4.5]dec-8-yl)methyl]-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• Acid pKa: 13.825515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14706035
• LogD (pH = 7.4): 1.6253458
• Log P: 2.5590737
• 摩尔折射率: 98.439 cm^3
• 极化性: 37.06833 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.99
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 2