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

• ChemBase编号: 833099
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)Nc2ccc(c3cc(C(=O)C)ccc3)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)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H26N2O3/c1-15(26)17-4-3-5-18(12-17)16-8-10-21(11-9-16)24-23(27)25-13-19-6-7-20(14-25)22(19)28-2/h3-5,8-12,19-20,22H,6-7,13-14H2,1-2H3,(H,24,27)/t19-,20+,22+
• InChIKey: HPJIISSLCMKMDR-XVAYZXCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.376056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.985743
• LogD (pH = 7.4): 2.9857426
• Log P: 2.985743
• 摩尔折射率: 110.4362 cm^3
• 极化性: 43.15448 Å^3
• 极化表面积: 58.64 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: 3.03
• LOG S: -4.55
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4