4-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-methyl-4-oxobutanamide

• ChemBase编号: 399789
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CCC(=O)NC
• Canonical SMILES: CNC(=O)CCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H25F2N3O2/c1-23-16(26)5-6-17(27)25-11-14(13-3-2-4-15(21)18(13)22)20-19(25)12-7-9-24(20)10-8-12/h2-4,12,14,19-20H,5-11H2,1H3,(H,23,26)/t14-,19+,20+/m0/s1
• InChIKey: WBHBQOKIMDUEGC-VHKYSDTDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-N-methyl-4-oxobutanamide
• IUPAC传统名: 4-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-N-methyl-4-oxobutanamide
• 别名: 4-[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-N-methyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.781451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77592045
• LogD (pH = 7.4): 0.6860642
• Log P: 0.8810423
• 摩尔折射率: 97.3526 cm^3
• 极化性: 37.26595 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.06
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4