3-{[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 648359
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(=O)[nH]c4c(c3)ccc(c4)OC)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C22H27N3O3/c1-28-19-7-5-15-8-17(21(26)23-20(15)9-19)12-24-11-16-4-6-18(13-24)25(22(16)27)10-14-2-3-14/h5,7-9,14,16,18H,2-4,6,10-13H2,1H3,(H,23,26)/t16-,18+/m0/s1
• InChIKey: PDCAAMQABYIQGZ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-7-methoxy-1H-quinolin-2-one
• 别名: 3-{[(1S*,5R*)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65642065
• LogD (pH = 7.4): 1.1066116
• Log P: 1.801244
• 摩尔折射率: 109.0877 cm^3
• 极化性: 41.318768 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5