(4aS,8aR)-6-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 705911
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCCn3c(ncc3)C)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCCn1ccnc1C)C
• InChI: InChI=1S/C21H34N4O2/c1-16(2)8-13-25-19-9-12-24(15-18(19)6-7-21(25)27)20(26)5-4-11-23-14-10-22-17(23)3/h10,14,16,18-19H,4-9,11-13,15H2,1-3H3/t18-,19+/m0/s1
• InChIKey: ONXRKBLYOVDEHG-RBUKOAKNSA-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-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methylbutyl)-6-[4-(2-methylimidazol-1-yl)butanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methylbutyl)-6-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]octahydro-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): -0.031143513
• LogD (pH = 7.4): 0.7366999
• Log P: 0.98176676
• 摩尔折射率: 106.2894 cm^3
• 极化性: 41.17701 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.59
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7