(2R,3R,6R)-3-(3,5-difluorophenyl)-5-(3-methyl-1,2-oxazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 788821
• 分子式: C20H21F2N3O2
• 平均质量: 373.3964464
• 单一同位素质量: 373.16018337
• SMILES: N1(C(=O)c2onc(c2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Cc1noc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H21F2N3O2/c1-11-6-17(27-23-11)20(26)25-10-16(13-7-14(21)9-15(22)8-13)19-18(25)12-2-4-24(19)5-3-12/h6-9,12,16,18-19H,2-5,10H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: WFMCEUBDJDIBKT-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(3-methyl-1,2-oxazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(3-methyl-1,2-oxazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-[(3-methylisoxazol-5-yl)carbonyl]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): 0.65822744
• LogD (pH = 7.4): 1.8256494
• Log P: 1.9095372
• 摩尔折射率: 96.3219 cm^3
• 极化性: 35.859886 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.97
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2