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

• ChemBase编号: 535628
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: N1(C(=O)c2[nH]c3c(c(=O)c2)cccc3)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C18H18N2O3/c21-15-7-14(19-13-4-2-1-3-10(13)15)18(22)20-8-11-12(9-20)17-6-5-16(11)23-17/h1-4,7,11-12,16-17H,5-6,8-9H2,(H,19,21)/t11-,12+,16+,17-
• InChIKey: VAOSQJJOGKXXNI-PRRDBKRISA-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]decane-4-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1H-quinolin-4-one
• 别名: 2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 8.2881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2498195
• LogD (pH = 7.4): 1.2004389
• Log P: 1.2505004
• 摩尔折射率: 87.4549 cm^3
• 极化性: 32.374123 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.54
• LOG S: -2.78
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 1