3-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}pyridin-2-amine

• ChemBase编号: 521794
• 分子式: C21H25FN4
• 平均质量: 352.4484032
• 单一同位素质量: 352.20632504
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1c(nccc1)N
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccnc1N
• InChI: InChI=1S/C21H25FN4/c22-17-5-3-14(4-6-17)18-13-26(12-16-2-1-9-24-21(16)23)19-15-7-10-25(11-8-15)20(18)19/h1-6,9,15,18-20H,7-8,10-13H2,(H2,23,24)/t18-,19+,20+/m0/s1
• InChIKey: FQHMUXQCMZOGEP-XUVXKRRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1220644
• LogD (pH = 7.4): 0.3452598
• Log P: 2.542182
• 摩尔折射率: 102.7224 cm^3
• 极化性: 39.012764 Å^3
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.57
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 3