(1R,2R,6S,7S)-4-(6-methylpyridine-2-carbonyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 625890
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: N1(C(=O)c2nc(ccc2)C)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: O=C(c1cccc(n1)C)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C15H18N2O2/c1-9-3-2-4-12(16-9)15(18)17-7-10-11(8-17)14-6-5-13(10)19-14/h2-4,10-11,13-14H,5-8H2,1H3/t10-,11+,13+,14-
• InChIKey: AIUJGJQXBGSBOL-VWUVDNNOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(6-methylpyridine-2-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(6-methylpyridine-2-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(6-methyl-2-pyridinyl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.60323316
• LogD (pH = 7.4): 0.6033197
• Log P: 0.60332084
• 摩尔折射率: 70.5077 cm^3
• 极化性: 27.283352 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.05
• LOG S: -2.35
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 1