2-[methyl(phenyl)amino]-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 588494
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)CN(c3ccccc3)C)C[C@H](C1)CC2
• Canonical SMILES: CN(c1ccccc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C22H26N4O2/c1-24(19-5-3-2-4-6-19)16-21(27)26-14-17-7-8-20(26)15-25(13-17)22(28)18-9-11-23-12-10-18/h2-6,9-12,17,20H,7-8,13-16H2,1H3/t17-,20+/m0/s1
• InChIKey: PPXSSLJTJRNAOY-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(phenyl)amino]-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(phenyl)amino]-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: N-{2-[(1S*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-N-methylaniline

理论计算性质

JChem

• Acid pKa: 18.54164
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4774344
• LogD (pH = 7.4): 1.4802486
• Log P: 1.4802846
• 摩尔折射率: 108.8431 cm^3
• 极化性: 41.165447 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.89
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4