2-(7-fluoro-2-methylquinoline-4-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 513755
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2c3c(nc(c2)C)cc(cc3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCC2(C1)CCCN(C2=O)C)C
• InChI: InChI=1S/C20H22FN3O2/c1-13-10-16(15-5-4-14(21)11-17(15)22-13)18(25)24-9-7-20(12-24)6-3-8-23(2)19(20)26/h4-5,10-11H,3,6-9,12H2,1-2H3
• InChIKey: GJHXZPZERBWWGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methylquinoline-4-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(7-fluoro-2-methylquinoline-4-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(7-fluoro-2-methylquinolin-4-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6537278
• LogD (pH = 7.4): 1.6548595
• Log P: 1.6548741
• 摩尔折射率: 96.2719 cm^3
• 极化性: 37.525803 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.85
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 1