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

• ChemBase编号: 663610
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)NCc1occc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C21H24FN3O2/c22-16-5-3-14(4-6-16)18-13-25(21(26)23-12-17-2-1-11-27-17)19-15-7-9-24(10-8-15)20(18)19/h1-6,11,15,18-20H,7-10,12-13H2,(H,23,26)/t18-,19+,20+/m0/s1
• InChIKey: BMDAIUSUQFERMJ-XUVXKRRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093394
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4027362
• LogD (pH = 7.4): 1.3699806
• Log P: 2.1715944
• 摩尔折射率: 100.1009 cm^3
• 极化性: 38.400646 Å^3
• 极化表面积: 48.72 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: 2.98
• LOG S: -4.44
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 3