(1R,2R,6S,7S)-N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase编号: 764025
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)Nc2cc(n3cnnc3)ccc2CC)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: CCc1ccc(cc1NC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)n1cnnc1
• InChI: InChI=1S/C19H23N5O2/c1-2-12-3-4-13(24-10-20-21-11-24)7-16(12)22-19(25)23-8-14-15(9-23)18-6-5-17(14)26-18/h3-4,7,10-11,14-15,17-18H,2,5-6,8-9H2,1H3,(H,22,25)/t14-,15+,17+,18-
• InChIKey: PKKMRXBKKCXXDB-YJEJQGFLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC传统名: (1R,2R,6S,7S)-N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• 别名: (1R*,2R*,6S*,7S*)-N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.285543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1178645
• LogD (pH = 7.4): 1.1179979
• Log P: 1.1180001
• 摩尔折射率: 110.7132 cm^3
• 极化性: 37.558487 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.59
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3