(2R,3R,6R)-3-(3,5-difluorophenyl)-5-(5-methyl-1,2-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 644338
• 分子式: C20H21F2N3O2
• 平均质量: 373.3964464
• 单一同位素质量: 373.16018337
• SMILES: N1(C(=O)c2c(onc2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnoc1C
• InChI: InChI=1S/C20H21F2N3O2/c1-11-16(9-23-27-11)20(26)25-10-17(13-6-14(21)8-15(22)7-13)19-18(25)12-2-4-24(19)5-3-12/h6-9,12,17-19H,2-5,10H2,1H3/t17-,18+,19+/m0/s1
• InChIKey: YWVFROHIFWISCJ-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(5-methyl-1,2-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(5-methyl-1,2-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-[(5-methylisoxazol-4-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): 0.7679912
• LogD (pH = 7.4): 1.966384
• Log P: 2.0577273
• 摩尔折射率: 97.0026 cm^3
• 极化性: 35.858917 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: 1.43
• LOG S: -3.14
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2