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

• ChemBase编号: 728103
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(C(=O)Nc2cc(c3cnccc3)ccc2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)Nc1cccc(c1)c1cccnc1
• InChI: InChI=1S/C20H21N3O2/c24-20(23-11-16-17(12-23)19-7-6-18(16)25-19)22-15-5-1-3-13(9-15)14-4-2-8-21-10-14/h1-5,8-10,16-19H,6-7,11-12H2,(H,22,24)/t16-,17+,18+,19-
• InChIKey: HUAXKLCFAKJHDY-SEXKYXSUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.262857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7283198
• LogD (pH = 7.4): 1.7860484
• Log P: 1.7868502
• 摩尔折射率: 95.8857 cm^3
• 极化性: 37.791462 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.77
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2