(1R,2R,6S,7S)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase编号: 765321
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)Nc2cnc(Oc3cc(OC)ccc3)cc2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cn1)NC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C21H23N3O4/c1-26-14-3-2-4-15(9-14)27-20-8-5-13(10-22-20)23-21(25)24-11-16-17(12-24)19-7-6-18(16)28-19/h2-5,8-10,16-19H,6-7,11-12H2,1H3,(H,23,25)/t16-,17+,18+,19-
• InChIKey: IWTXAVJLCSUSHV-SEXKYXSUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC传统名: (1R,2R,6S,7S)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• 别名: (1R*,2R*,6S*,7S*)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.341646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0766847
• LogD (pH = 7.4): 2.0766935
• Log P: 2.0766983
• 摩尔折射率: 103.767 cm^3
• 极化性: 39.71464 Å^3
• 极化表面积: 72.92 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.31
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 4