(1S,9R)-11-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 820205
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n12c([C@@H]3CN(Cc4c(=O)[nH]c5c(c4)ccc(c5)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H23N3O3/c1-28-18-6-5-15-8-17(22(27)23-19(15)9-18)13-24-10-14-7-16(12-24)20-3-2-4-21(26)25(20)11-14/h2-6,8-9,14,16H,7,10-13H2,1H3,(H,23,27)/t14-,16+/m1/s1
• InChIKey: QMOQSOKNQAGLPJ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5S)-3-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• Log P: 1.1760218
• 摩尔折射率: 111.8359 cm^3
• 极化性: 40.833454 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.197337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9170179
• LogD (pH = 7.4): -0.24488574

Provided by Chembridge

• Log P: 2.24
• LOG S: -3.87
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1