(2R,3R,6R)-3-(4-fluorophenyl)-5-(1-methyl-1H-pyrrole-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 556830
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: N1(C(=O)c2n(ccc2)C)[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)c1cccn1C
• InChI: InChI=1S/C21H24FN3O/c1-23-10-2-3-18(23)21(26)25-13-17(14-4-6-16(22)7-5-14)20-19(25)15-8-11-24(20)12-9-15/h2-7,10,15,17,19-20H,8-9,11-13H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: GFIQCEPZLLBBPT-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(1-methyl-1H-pyrrole-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(1-methylpyrrole-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.09784649
• LogD (pH = 7.4): 1.8630593
• Log P: 2.5744798
• 摩尔折射率: 99.7275 cm^3
• 极化性: 37.79621 Å^3
• 极化表面积: 28.48 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: 0
• Log P: 1.64
• LOG S: -3.18
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2