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

• ChemBase编号: 358863
• 分子式: C21H22F2N4O
• 平均质量: 384.4223864
• 单一同位素质量: 384.17616778
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1cnc(cc1)N
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H22F2N4O/c22-16-3-1-2-14(18(16)23)15-11-27(21(28)13-4-5-17(24)25-10-13)19-12-6-8-26(9-7-12)20(15)19/h1-5,10,12,15,19-20H,6-9,11H2,(H2,24,25)/t15-,19+,20+/m0/s1
• InChIKey: YKBSNPWVORNHRT-CWFSZBLJSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-2-amine
• IUPAC传统名: 5-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-2-amine
• 别名: 5-{[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40135458
• LogD (pH = 7.4): 1.8923376
• Log P: 2.0414796
• 摩尔折射率: 103.2679 cm^3
• 极化性: 38.280006 Å^3
• 极化表面积: 62.46 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: 1
• Log P: 2.23
• LOG S: -3.91
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 2