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

• ChemBase编号: 595198
• 分子式: C15H28N4O2
• 平均质量: 296.40842
• 单一同位素质量: 296.22122616
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN(C)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CN(C)C
• InChI: InChI=1S/C15H28N4O2/c1-16-7-9-19-13-6-8-18(15(21)11-17(2)3)10-12(13)4-5-14(19)20/h12-13,16H,4-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: ABFPUFKHBXYZMC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(dimethylamino)acetyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(dimethylamino)acetyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(N,N-dimethylglycyl)-1-[2-(methylamino)ethyl]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): -6.7016697
• LogD (pH = 7.4): -4.013414
• Log P: -1.5305759
• 摩尔折射率: 82.7751 cm^3
• 极化性: 32.378 Å^3
• 极化表面积: 55.89 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: -0.53
• LOG S: -2.22
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5