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

• ChemBase编号: 575424
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN(C)C)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: CN(CC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1)C
• InChI: InChI=1S/C19H28N4O2/c1-21(2)14-19(25)22-11-9-17-15(13-22)6-7-18(24)23(17)12-8-16-5-3-4-10-20-16/h3-5,10,15,17H,6-9,11-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: IBMDVBRRPIYWKW-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3752365
• LogD (pH = 7.4): -0.69493055
• Log P: -0.3408871
• 摩尔折射率: 96.6836 cm^3
• 极化性: 37.699104 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 0.51
• LOG S: -0.85
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5