2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]quinoline-4-carboxylic acid

• ChemBase编号: 522343
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: N1(c2nc3c(c(c2)C(=O)O)cccc3)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C18H18N2O3/c21-18(22)11-7-17(19-14-4-2-1-3-10(11)14)20-8-12-13(9-20)16-6-5-15(12)23-16/h1-4,7,12-13,15-16H,5-6,8-9H2,(H,21,22)/t12-,13+,15+,16-
• InChIKey: LPMOOMGTAXUVQB-UPUJQMMVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]quinoline-4-carboxylic acid
• IUPAC传统名: 2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]quinoline-4-carboxylic acid
• 别名: 2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-4-quinolinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4343543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3002067
• LogD (pH = 7.4): -0.43183777
• Log P: 2.232253
• 摩尔折射率: 85.4929 cm^3
• 极化性: 33.643803 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 1.0
• LOG S: -2.32
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2