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

• ChemBase编号: 639242
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: N1(C(=O)c2c(onc2)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)c1cnoc1C
• InChI: InChI=1S/C20H22FN3O2/c1-12-16(10-22-26-12)20(25)24-11-17(13-2-4-15(21)5-3-13)19-18(24)14-6-8-23(19)9-7-14/h2-5,10,14,17-19H,6-9,11H2,1H3/t17-,18+,19+/m0/s1
• InChIKey: RCEQSTXDANYABY-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-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-(4-fluorophenyl)-5-(5-methyl-1,2-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-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): -0.2404973
• LogD (pH = 7.4): 1.4569603
• Log P: 1.9150254
• 摩尔折射率: 96.7862 cm^3
• 极化性: 36.118572 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: 1.34
• LOG S: -2.94
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2