(4aS,8aR)-6-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 861134
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: c1(ncnn1CC)CN1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ncnn1CC
• InChI: InChI=1S/C16H28N6O/c1-3-22-15(18-12-19-22)11-20-8-6-14-13(10-20)4-5-16(23)21(14)9-7-17-2/h12-14,17H,3-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: LRJUITHSPANKCU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.3652673
• LogD (pH = 7.4): -3.0064104
• Log P: -0.7531807
• 摩尔折射率: 101.8406 cm^3
• 极化性: 34.76693 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.78
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6