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

• ChemBase编号: 669317
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1(C(=O)Nc2cc(NC(=O)COC)c(cc2)OC)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: COCC(=O)Nc1cc(ccc1OC)NC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2OC
• InChI: InChI=1S/C19H27N3O5/c1-25-11-17(23)21-15-8-14(6-7-16(15)26-2)20-19(24)22-9-12-4-5-13(10-22)18(12)27-3/h6-8,12-13,18H,4-5,9-11H2,1-3H3,(H,20,24)(H,21,23)/t12-,13+,18+
• InChIKey: YGMQAJBYOCSDEU-MCBXIFIFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-8-methoxy-N-[4-methoxy-3-(2-methoxyacetamido)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-8-methoxy-N-[4-methoxy-3-(2-methoxyacetamido)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-8-methoxy-N-{4-methoxy-3-[(methoxyacetyl)amino]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.51475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.68678725
• LogD (pH = 7.4): 0.68675596
• Log P: 0.68678766
• 摩尔折射率: 102.6768 cm^3
• 极化性: 38.465324 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.46
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6