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

• ChemBase编号: 404369
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)CCC(=O)N
• Canonical SMILES: NC(=O)CCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C19H23F2N3O2/c20-13-7-12(8-14(21)9-13)15-10-24(17(26)2-1-16(22)25)18-11-3-5-23(6-4-11)19(15)18/h7-9,11,15,18-19H,1-6,10H2,(H2,22,25)/t15-,18+,19+/m0/s1
• InChIKey: WBUWVCSFUMSWTJ-KFKAGJAMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.464082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0270138
• LogD (pH = 7.4): 0.4518921
• Log P: 0.6573662
• 摩尔折射率: 92.4559 cm^3
• 极化性: 35.44096 Å^3
• 极化表面积: 66.64 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: 1.24
• LOG S: -2.91
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4