9-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 351637
• 分子式: C19H24F3N3O
• 平均质量: 367.4085696
• 单一同位素质量: 367.18714706
• SMILES: c1(N2CCC3(CN(C(=O)CC3)CC=C)CC2)nc(cc(C(F)(F)F)c1)C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)c2nc(C)cc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C19H24F3N3O/c1-3-8-25-13-18(5-4-17(25)26)6-9-24(10-7-18)16-12-15(19(20,21)22)11-14(2)23-16/h3,11-12H,1,4-10,13H2,2H3
• InChIKey: YWQDJLVXNKYFNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7829794
• LogD (pH = 7.4): 2.9685292
• Log P: 3.0830865
• 摩尔折射率: 95.5332 cm^3
• 极化性: 34.99662 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.75
• LOG S: -5.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4