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

• ChemBase编号: 470959
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1(C(=O)Nc2cc(c(c(c2)OC)OC)OC)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)Nc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C18H26N2O5/c1-22-14-7-13(8-15(23-2)17(14)25-4)19-18(21)20-9-11-5-6-12(10-20)16(11)24-3/h7-8,11-12,16H,5-6,9-10H2,1-4H3,(H,19,21)/t11-,12+,16+
• InChIKey: JTDOLAANSXMOEN-ATCWAGBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.160559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3078563
• LogD (pH = 7.4): 1.3078556
• Log P: 1.3078563
• 摩尔折射率: 94.2868 cm^3
• 极化性: 36.07443 Å^3
• 极化表面积: 69.26 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.37
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 5