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

• ChemBase编号: 342019
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: N1(C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)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)Nc1ccc(cc1)Oc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c1-26-20-14-2-3-15(20)13-24(12-14)21(25)23-17-6-10-19(11-7-17)27-18-8-4-16(22)5-9-18/h4-11,14-15,20H,2-3,12-13H2,1H3,(H,23,25)/t14-,15+,20+
• InChIKey: DPAYGWLKRGUZEQ-QVDMIQRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.885816
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4238591
• LogD (pH = 7.4): 3.4238591
• Log P: 3.4238591
• 摩尔折射率: 101.3544 cm^3
• 极化性: 38.468803 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.83
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4