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

• ChemBase编号: 562317
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C20H25N3O2/c1-2-9-22-11-14-7-8-16(22)13-23(12-14)20(25)17-10-15-5-3-4-6-18(15)21-19(17)24/h3-6,10,14,16H,2,7-9,11-13H2,1H3,(H,21,24)/t14-,16-/m1/s1
• InChIKey: NWFYCRFXDBSWDN-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.772059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1178541
• LogD (pH = 7.4): 0.43634441
• Log P: 2.121331
• 摩尔折射率: 100.1132 cm^3
• 极化性: 37.683342 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: 2.12
• LOG S: -3.49
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3