(2R,3S,6R)-5-(3,5-difluoropyridine-2-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 662477
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: N1(C(=O)c2ncc(cc2F)F)[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C22H23F2N3O/c1-13-2-4-14(5-3-13)17-12-27(20-15-6-8-26(9-7-15)21(17)20)22(28)19-18(24)10-16(23)11-25-19/h2-5,10-11,15,17,20-21H,6-9,12H2,1H3/t17-,20-,21-/m1/s1
• InChIKey: IHRNWRRGVFTLDV-DUXKGJEZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-(3,5-difluoropyridine-2-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-(3,5-difluoropyridine-2-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3S*,3aR*,7aR*)-1-[(3,5-difluoropyridin-2-yl)carbonyl]-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.68295264
• LogD (pH = 7.4): 2.449787
• Log P: 3.1752198
• 摩尔折射率: 102.9232 cm^3
• 极化性: 38.890945 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.05
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2