(1R,2S,4R)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 634457
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(c(CNC(=O)[C@@H]2[C@H]3C=C[C@@H](C2)C3)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C20H21N3O2/c1-13-4-7-17(12-22-13)25-20-16(3-2-8-21-20)11-23-19(24)18-10-14-5-6-15(18)9-14/h2-8,12,14-15,18H,9-11H2,1H3,(H,23,24)/t14-,15+,18+/m1/s1
• InChIKey: QHMZWOUFXQLMQK-VKJFTORMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2S,4R)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2S*,4R*)-N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.853271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.98897
• LogD (pH = 7.4): 2.123905
• Log P: 2.125955
• 摩尔折射率: 95.82 cm^3
• 极化性: 36.706203 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -4.69
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5