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

• ChemBase编号: 858077
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: N1(C(=O)c2cc(ncc2)OC)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C15H18N2O3/c1-19-14-6-9(4-5-16-14)15(18)17-7-10-11(8-17)13-3-2-12(10)20-13/h4-6,10-13H,2-3,7-8H2,1H3/t10-,11+,12+,13-
• InChIKey: DZMGFPUEONVEFA-FNFFVJSTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5228612
• LogD (pH = 7.4): 0.5228863
• Log P: 0.5228866
• 摩尔折射率: 73.0649 cm^3
• 极化性: 28.059526 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -1.51
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2