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

• ChemBase编号: 630023
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)Nc2ccc(n3nccc3)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)n1cccn1
• InChI: InChI=1S/C18H22N4O2/c1-24-17-13-3-4-14(17)12-21(11-13)18(23)20-15-5-7-16(8-6-15)22-10-2-9-19-22/h2,5-10,13-14,17H,3-4,11-12H2,1H3,(H,20,23)/t13-,14+,17+
• InChIKey: IDBHGEZTZOLYRU-HALDLXJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.61205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8666314
• LogD (pH = 7.4): 1.8666879
• Log P: 1.8666886
• 摩尔折射率: 93.2589 cm^3
• 极化性: 35.54335 Å^3
• 极化表面积: 59.39 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: 1.41
• LOG S: -2.78
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3