(4aS,8aR)-1-[2-(methylamino)ethyl]-6-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 816646
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1([C@H]2[C@H](CN(Cc3cn(nc3)c3cc(ccc3)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C22H31N5O/c1-17-4-3-5-20(12-17)27-15-18(13-24-27)14-25-10-8-21-19(16-25)6-7-22(28)26(21)11-9-23-2/h3-5,12-13,15,19,21,23H,6-11,14,16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: ALYHRRCMDRTHBE-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.260289
• LogD (pH = 7.4): -1.4399469
• Log P: 1.6747444
• 摩尔折射率: 113.0904 cm^3
• 极化性: 44.08082 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.58
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6