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

• ChemBase编号: 655128
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CCCC(=O)N
• Canonical SMILES: NC(=O)CCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O2/c21-15-6-4-13(5-7-15)16-12-24(18(26)3-1-2-17(22)25)19-14-8-10-23(11-9-14)20(16)19/h4-7,14,16,19-20H,1-3,8-12H2,(H2,22,25)/t16-,19+,20+/m0/s1
• InChIKey: RGQXTBRVEVOQSH-PWIZWCRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.070877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6418887
• LogD (pH = 7.4): 0.13176925
• Log P: 0.9592329
• 摩尔折射率: 96.8405 cm^3
• 极化性: 37.54381 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.99
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5