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

• ChemBase编号: 836374
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-11-25-19-10-12-24(14-17(19)8-9-20(25)26)15-18-13-22-23-21(18)16-6-4-3-5-7-16/h3-7,13,17,19H,2,8-12,14-15H2,1H3,(H,22,23)/t17-,19+/m0/s1
• InChIKey: ZKWAECNAVFGDCS-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.475457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5241431
• LogD (pH = 7.4): 1.0872868
• Log P: 2.656498
• 摩尔折射率: 104.6873 cm^3
• 极化性: 41.484703 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.26
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5