2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase编号: 416387
• 分子式: C21H26FN5O
• 平均质量: 383.4624432
• 单一同位素质量: 383.2121387
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)CC(=O)Nc1nn(cc1)C
• Canonical SMILES: O=C(Nc1ccn(n1)C)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H26FN5O/c1-25-9-8-18(24-25)23-19(28)13-27-12-17(14-2-4-16(22)5-3-14)21-20(27)15-6-10-26(21)11-7-15/h2-5,8-9,15,17,20-21H,6-7,10-13H2,1H3,(H,23,24,28)/t17-,20+,21+/m0/s1
• InChIKey: LRPGQTIFQSNFTQ-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.394184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7673676
• LogD (pH = 7.4): 0.9871302
• Log P: 2.2044525
• 摩尔折射率: 118.8316 cm^3
• 极化性: 40.402866 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.97
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4