8-(7-fluoro-2-methylquinoline-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 735491
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C18H18FN3O3/c1-11-8-14(13-3-2-12(19)9-15(13)21-11)16(23)22-6-4-18(5-7-22)10-20-17(24)25-18/h2-3,8-9H,4-7,10H2,1H3,(H,20,24)
• InChIKey: GYKCNEUHXQQNQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(7-fluoro-2-methylquinoline-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(7-fluoro-2-methylquinoline-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(7-fluoro-2-methylquinolin-4-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

Provided by Chembridge

• Log P: 0.63
• LOG S: -2.24
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 88.0288 cm^3
• 极化性: 34.57149 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 12.581311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1033741
• LogD (pH = 7.4): 1.1045073
• Log P: 1.1045243