(4aS,8aR)-6-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 385928
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3c(c(nc3)C)C)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1cnc(c1C)C)C
• InChI: InChI=1S/C20H32N4O2/c1-14(2)7-10-24-18-8-9-22(11-17(18)5-6-19(24)25)20(26)12-23-13-21-15(3)16(23)4/h13-14,17-18H,5-12H2,1-4H3/t17-,18+/m0/s1
• InChIKey: JMKAVBQFFSVZPV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(4,5-dimethylimidazol-1-yl)acetyl]-1-(3-methylbutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-1-(3-methylbutyl)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): -0.2869895
• LogD (pH = 7.4): 0.51569235
• Log P: 0.66395956
• 摩尔折射率: 102.1355 cm^3
• 极化性: 39.261726 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.88
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5