3-methyl-7-[8-(trifluoromethyl)quinolin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 414666
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: C1(=O)N(CC2(O1)CN(c1c3c(c(C(F)(F)F)ccc3)ncc1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2/c1-23-10-17(26-16(23)25)7-3-9-24(11-17)14-6-8-22-15-12(14)4-2-5-13(15)18(19,20)21/h2,4-6,8H,3,7,9-11H2,1H3
• InChIKey: LEGCAELGEYZSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[8-(trifluoromethyl)quinolin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[8-(trifluoromethyl)quinolin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[8-(trifluoromethyl)-4-quinolinyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.201273
• LogD (pH = 7.4): 3.1220415
• Log P: 3.1994312
• 摩尔折射率: 89.4273 cm^3
• 极化性: 34.29948 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.05
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2