4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 707109
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C24H25N3O2/c28-23-12-21(20-8-4-5-9-22(20)25-23)24(29)27-15-18-10-11-19(16-27)26(14-18)13-17-6-2-1-3-7-17/h1-9,12,18-19H,10-11,13-16H2,(H,25,28)/t18-,19-/m1/s1
• InChIKey: WDPPFBXBPXYYHU-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-2-one
• 别名: 4-{[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.376869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.03695062
• LogD (pH = 7.4): 1.7070742
• Log P: 2.870318
• 摩尔折射率: 115.3781 cm^3
• 极化性: 43.593163 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.2
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3