(1R,2S,4R)-N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 603255
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(N2CCCCCCC2)c(CNC(=O)[C@@H]2[C@H]3C=C[C@@H](C2)C3)cccn1
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C21H29N3O/c25-21(19-14-16-8-9-17(19)13-16)23-15-18-7-6-10-22-20(18)24-11-4-2-1-3-5-12-24/h6-10,16-17,19H,1-5,11-15H2,(H,23,25)/t16-,17+,19+/m1/s1
• InChIKey: CSHBIULXZUKVCT-AOIWGVFYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R)-N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2S,4R)-N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2S*,4R*)-N-{[2-(1-azocanyl)-3-pyridinyl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.615006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8615332
• LogD (pH = 7.4): 3.5351052
• Log P: 3.5595174
• 摩尔折射率: 102.9172 cm^3
• 极化性: 38.813896 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.61
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4