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

• ChemBase编号: 649816
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCCn3c(ncc3)C)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C19H30N4O2/c1-3-10-23-17-8-12-22(14-16(17)6-7-19(23)25)18(24)5-4-11-21-13-9-20-15(21)2/h9,13,16-17H,3-8,10-12,14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: IVBSNGSAEQGSKN-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.76273125
• LogD (pH = 7.4): 0.0051121335
• Log P: 0.25017902
• 摩尔折射率: 97.1398 cm^3
• 极化性: 37.49985 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.63
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6