(1S,6R)-9-[(2-hydroxy-7-methoxyquinolin-3-yl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 327739
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(Cc2c(nc3c(c2)ccc(c3)OC)O)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1[C@H]2CC[C@@H]1CC(=O)N(C2)C)O
• InChI: InChI=1S/C19H23N3O3/c1-21-11-15-5-4-14(8-18(21)23)22(15)10-13-7-12-3-6-16(25-2)9-17(12)20-19(13)24/h3,6-7,9,14-15H,4-5,8,10-11H2,1-2H3,(H,20,24)/t14-,15+/m1/s1
• InChIKey: OOCQZNUURASZAP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[(2-hydroxy-7-methoxyquinolin-3-yl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[(2-hydroxy-7-methoxyquinolin-3-yl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(2-hydroxy-7-methoxyquinolin-3-yl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 极化性: 37.908985 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.685821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4650435
• LogD (pH = 7.4): -0.16400388
• Log P: 1.72844
• 摩尔折射率: 94.5916 cm^3

Provided by Chembridge

• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.02