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

• ChemBase编号: 567245
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)Nc2c(CCc3ncccc3)cccc2)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)Nc1ccccc1CCc1ccccn1
• InChI: InChI=1S/C22H25N3O2/c26-22(25-13-17-18(14-25)21-11-10-20(17)27-21)24-19-7-2-1-5-15(19)8-9-16-6-3-4-12-23-16/h1-7,12,17-18,20-21H,8-11,13-14H2,(H,24,26)/t17-,18+,20+,21-
• InChIKey: PSOOIMUHSFSFKX-NZXJAIKPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.485915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2256558
• LogD (pH = 7.4): 2.5436265
• Log P: 2.5499036
• 摩尔折射率: 104.6639 cm^3
• 极化性: 39.963867 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.12
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4