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

• ChemBase编号: 650833
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)Nc2ccc(c3occc3)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)c1ccco1
• InChI: InChI=1S/C19H22N2O3/c1-23-18-14-4-5-15(18)12-21(11-14)19(22)20-16-8-6-13(7-9-16)17-3-2-10-24-17/h2-3,6-10,14-15,18H,4-5,11-12H2,1H3,(H,20,22)/t14-,15+,18+
• InChIKey: MSSBRKRACZSDDB-HWWDLCQESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-N-[4-(furan-2-yl)phenyl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-N-[4-(furan-2-yl)phenyl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-N-[4-(2-furyl)phenyl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.047128
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.488342
• LogD (pH = 7.4): 2.488341
• Log P: 2.488342
• 摩尔折射率: 92.4243 cm^3
• 极化性: 36.280857 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.05
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 3