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

• ChemBase编号: 614516
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)Nc2cc(n3cccc3)c(cc2)OCC)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CCOc1ccc(cc1n1cccc1)NC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2OC
• InChI: InChI=1S/C21H27N3O3/c1-3-27-19-9-8-17(12-18(19)23-10-4-5-11-23)22-21(25)24-13-15-6-7-16(14-24)20(15)26-2/h4-5,8-12,15-16,20H,3,6-7,13-14H2,1-2H3,(H,22,25)/t15-,16+,20+
• InChIKey: ZFCDBFRTARGSIF-IGOJGBNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.818719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9415255
• LogD (pH = 7.4): 2.9415252
• Log P: 2.9415255
• 摩尔折射率: 115.8614 cm^3
• 极化性: 40.810448 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.2
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5