(1R,5S,8S)-8-methoxy-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 468020
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)Nc2cc(/C=C/c3ncccc3)ccc2)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)Nc1cccc(c1)/C=C/c1ccccn1
• InChI: InChI=1S/C22H25N3O2/c1-27-21-17-9-10-18(21)15-25(14-17)22(26)24-20-7-4-5-16(13-20)8-11-19-6-2-3-12-23-19/h2-8,11-13,17-18,21H,9-10,14-15H2,1H3,(H,24,26)/b11-8+/t17-,18+,21+
• InChIKey: DUJFVHSMKIXAHV-GMKFXBHLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-8-methoxy-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-8-methoxy-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-8-methoxy-N-{3-[(E)-2-pyridin-2-ylvinyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.304849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0787678
• LogD (pH = 7.4): 3.1359158
• Log P: 3.1367
• 摩尔折射率: 107.748 cm^3
• 极化性: 40.754543 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.22
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4