(1R,5S,6S)-6-{[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 853612
• 分子式: C18H21FN4
• 平均质量: 312.3845432
• 单一同位素质量: 312.17502491
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1Cc2nc([nH]c2CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H21FN4/c19-12-3-1-2-11(6-12)18-21-16-4-5-23(10-17(16)22-18)9-15-13-7-20-8-14(13)15/h1-3,6,13-15,20H,4-5,7-10H2,(H,21,22)/t13-,14+,15+
• InChIKey: CULCSKHOYIYAQC-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-{[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-{[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane
• 别名: 5-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-2-(3-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.210729
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.5240817
• LogD (pH = 7.4): -2.5680726
• Log P: 1.0115038
• 摩尔折射率: 98.5622 cm^3
• 极化性: 34.4148 Å^3
• 极化表面积: 43.95 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: 2
• Log P: 1.75
• LOG S: -1.97
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 3