(1R,2R,6S,7S)-4-(1,8-naphthyridine-2-carbonyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 465783
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: N1(C(=O)c2nc3ncccc3cc2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(c1ccc2c(n1)nccc2)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H17N3O2/c21-17(13-4-3-10-2-1-7-18-16(10)19-13)20-8-11-12(9-20)15-6-5-14(11)22-15/h1-4,7,11-12,14-15H,5-6,8-9H2/t11-,12+,14+,15-
• InChIKey: ZISHQBUTPASBEZ-IKARSPCKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(1,8-naphthyridine-2-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(1,8-naphthyridine-2-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-(1,8-naphthyridin-2-ylcarbonyl)-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): 0.9546077
• LogD (pH = 7.4): 0.9546099
• Log P: 0.9546099
• 摩尔折射率: 81.4103 cm^3
• 极化性: 31.456558 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: -0.51
• LOG S: -2.23
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 1