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

• ChemBase编号: 742088
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(cn(nc1C)c1ccccc1)CN1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-17-19(16-27(24-17)20-6-4-3-5-7-20)15-25-12-10-21-18(14-25)8-9-22(28)26(21)13-11-23-2/h3-7,16,18,21,23H,8-15H2,1-2H3/t18-,21+/m0/s1
• InChIKey: VGROKYILFAKUAB-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1-phenyl-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): -4.7925587
• LogD (pH = 7.4): -1.9964732
• Log P: 1.2926931
• 摩尔折射率: 112.6407 cm^3
• 极化性: 44.078426 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