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

• ChemBase编号: 389928
• 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)c1cc(ncc1)N
• Canonical SMILES: Nc1nccc(c1)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)13-4-7-25-17(24)10-13)19-12-5-8-26(9-6-12)20(15)19/h1-4,7,10,12,15,19-20H,5-6,8-9,11H2,(H2,24,25)/t15-,19+,20+/m0/s1
• InChIKey: VCFCRYKQCPAOQW-CWFSZBLJSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(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: 4-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-2-amine
• 别名: 4-{[(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): 0.41635633
• LogD (pH = 7.4): 1.8874025
• Log P: 2.0414796
• 摩尔折射率: 103.2679 cm^3
• 极化性: 38.280365 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: 1.92
• LOG S: -3.64
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 2