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

• ChemBase编号: 521040
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC=C(C)C)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C22H27N3O2/c1-15(2)9-10-24-12-16-7-8-18(24)14-25(13-16)22(27)19-11-17-5-3-4-6-20(17)23-21(19)26/h3-6,9,11,16,18H,7-8,10,12-14H2,1-2H3,(H,23,26)/t16-,18-/m1/s1
• InChIKey: XXKNNPWQEFOSKT-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.771995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28280428
• LogD (pH = 7.4): 1.4661529
• Log P: 2.6032467
• 摩尔折射率: 109.9588 cm^3
• 极化性: 41.12773 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: 2.89
• LOG S: -4.33
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3