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

• ChemBase编号: 667037
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)Nc2cc(n3nccc3)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)n1cccn1
• InChI: InChI=1S/C18H20N4O2/c23-18(21-10-14-15(11-21)17-6-5-16(14)24-17)20-12-3-1-4-13(9-12)22-8-2-7-19-22/h1-4,7-9,14-17H,5-6,10-11H2,(H,20,23)/t14-,15+,16+,17-
• InChIKey: LJLDYZUOJLULEF-ZYGGUILKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.175305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4430587
• LogD (pH = 7.4): 1.4431144
• Log P: 1.4431158
• 摩尔折射率: 91.2681 cm^3
• 极化性: 34.819065 Å^3
• 极化表面积: 59.39 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: 0.75
• LOG S: -2.21
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2