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

• ChemBase编号: 374528
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cc2cc(OC)ccc2[nH]c1=O
• InChI: InChI=1S/C21H27N3O3/c1-3-8-24-17-5-4-14(21(24)26)11-23(13-17)12-16-9-15-10-18(27-2)6-7-19(15)22-20(16)25/h6-7,9-10,14,17H,3-5,8,11-13H2,1-2H3,(H,22,25)/t14-,17+/m0/s1
• InChIKey: MNLAWNAQXPSYCW-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.072658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3255864
• LogD (pH = 7.4): 1.3922489
• Log P: 1.899997
• 摩尔折射率: 106.4183 cm^3
• 极化性: 40.204704 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: 2.59
• LOG S: -4.11
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5