N-{2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}acetamide

• ChemBase编号: 378383
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CNC(=O)C
• Canonical SMILES: CC(=O)NCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O2/c1-12(24)21-10-17(25)23-11-16(13-2-4-15(20)5-3-13)19-18(23)14-6-8-22(19)9-7-14/h2-5,14,16,18-19H,6-11H2,1H3,(H,21,24)/t16-,18+,19+/m0/s1
• InChIKey: KUBWXNYZDTYYTD-QXAKKESOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.806152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1858425
• LogD (pH = 7.4): -0.41299948
• Log P: 0.3914609
• 摩尔折射率: 92.3275 cm^3
• 极化性: 35.70902 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.05
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3