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

• ChemBase编号: 771162
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C23H24N4O2/c28-22-10-20(19-5-1-2-6-21(19)25-22)23(29)27-14-17-7-8-18(27)15-26(13-17)12-16-4-3-9-24-11-16/h1-6,9-11,17-18H,7-8,12-15H2,(H,25,28)/t17-,18+/m0/s1
• InChIKey: VHRDEFUYLGNRAG-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.37676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.703767
• LogD (pH = 7.4): 1.0438904
• Log P: 1.6526455
• 摩尔折射率: 113.2212 cm^3
• 极化性: 42.68772 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.63
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3