(4aS,8aR)-6-[6-(dimethylamino)pyrazin-2-yl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 318698
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: N1([C@H]2[C@H](CN(c3nc(N(C)C)cnc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cncc(n1)N(C)C
• InChI: InChI=1S/C17H28N6O/c1-18-7-9-23-14-6-8-22(12-13(14)4-5-17(23)24)16-11-19-10-15(20-16)21(2)3/h10-11,13-14,18H,4-9,12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: VDDGCKJQNYPQHM-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.080029
• LogD (pH = 7.4): -2.0256524
• Log P: 0.10376563
• 摩尔折射率: 96.3152 cm^3
• 极化性: 36.04094 Å^3
• 极化表面积: 64.6 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.75
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5