3-methyl-8-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 744758
• 分子式: C16H20F3N3O2
• 平均质量: 343.3441096
• 单一同位素质量: 343.15076156
• SMILES: C1(=O)N(CC2(O1)CCN(c1nc(cc(C(F)(F)F)c1)C)CCC2)C
• Canonical SMILES: Cc1nc(cc(c1)C(F)(F)F)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C16H20F3N3O2/c1-11-8-12(16(17,18)19)9-13(20-11)22-6-3-4-15(5-7-22)10-21(2)14(23)24-15/h8-9H,3-7,10H2,1-2H3
• InChIKey: RLCMNKSFJXWVFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3102784
• LogD (pH = 7.4): 2.4954865
• Log P: 2.6098914
• 摩尔折射率: 83.1195 cm^3
• 极化性: 30.55843 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: 3.01
• LOG S: -4.27
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2