(1R,5S,8S)-N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 652779
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1(C(=O)Nc2ccc(SCc3occc3)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)SCc1ccco1
• InChI: InChI=1S/C20H24N2O3S/c1-24-19-14-4-5-15(19)12-22(11-14)20(23)21-16-6-8-18(9-7-16)26-13-17-3-2-10-25-17/h2-3,6-10,14-15,19H,4-5,11-13H2,1H3,(H,21,23)/t14-,15+,19+
• InChIKey: XRORMZFVBMOFTE-QWHZDKJVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.426322
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9341216
• LogD (pH = 7.4): 2.9341211
• Log P: 2.9341216
• 摩尔折射率: 104.8628 cm^3
• 极化性: 39.81564 Å^3
• 极化表面积: 54.71 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: 2.16
• LOG S: -3.76
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5