(1R,5S,8S)-N-[2-(4-fluorophenoxy)pyridin-3-yl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 382853
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: N1(C(=O)Nc2c(Oc3ccc(F)cc3)nccc2)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cccnc1Oc1ccc(cc1)F
• InChI: InChI=1S/C20H22FN3O3/c1-26-18-13-4-5-14(18)12-24(11-13)20(25)23-17-3-2-10-22-19(17)27-16-8-6-15(21)7-9-16/h2-3,6-10,13-14,18H,4-5,11-12H2,1H3,(H,23,25)/t13-,14+,18+
• InChIKey: HILZYRIKRCYTCG-UOIKSKOESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-N-[2-(4-fluorophenoxy)pyridin-3-yl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-N-[2-(4-fluorophenoxy)pyridin-3-yl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-N-[2-(4-fluorophenoxy)pyridin-3-yl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.987554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8006146
• LogD (pH = 7.4): 2.8005373
• Log P: 2.8006444
• 摩尔折射率: 99.511 cm^3
• 极化性: 37.604855 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.03
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4