(2R,3R,6R)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase编号: 504423
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: N1(C(=O)Nc2ccccc2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C22H24FN3O/c23-17-8-6-15(7-9-17)19-14-26(22(27)24-18-4-2-1-3-5-18)20-16-10-12-25(13-11-16)21(19)20/h1-9,16,19-21H,10-14H2,(H,24,27)/t19-,20+,21+/m0/s1
• InChIKey: BXVPVMLJSDBRAI-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-N-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.385338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.83812076
• LogD (pH = 7.4): 2.6104608
• Log P: 3.404443
• 摩尔折射率: 104.6558 cm^3
• 极化性: 39.65873 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.84
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2