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

• ChemBase编号: 786683
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: N1(C(=O)N2CCOCC2)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)N1CCOCC1
• InChI: InChI=1S/C20H25F2N3O2/c21-16-3-1-2-14(17(16)22)15-12-25(20(26)24-8-10-27-11-9-24)18-13-4-6-23(7-5-13)19(15)18/h1-3,13,15,18-19H,4-12H2/t15-,18+,19+/m0/s1
• InChIKey: DDXUGBYXLUDRHN-KFKAGJAMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(morpholine-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(morpholine-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(morpholin-4-ylcarbonyl)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): -0.062266663
• LogD (pH = 7.4): 1.3612567
• Log P: 1.5347522
• 摩尔折射率: 97.285 cm^3
• 极化性: 37.162426 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.81
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 1