(4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(2-methoxy-2-methylpropanoyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 692682
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1([C@H]2[C@H](CN(C(=O)C(OC)(C)C)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: COC(C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCn1cncc1)(C)C
• InChI: InChI=1S/C19H30N4O3/c1-19(2,26-3)18(25)22-11-7-16-15(13-22)5-6-17(24)23(16)10-4-9-21-12-8-20-14-21/h8,12,14-16H,4-7,9-11,13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: OJHGMDFHWGECOP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(2-methoxy-2-methylpropanoyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[3-(imidazol-1-yl)propyl]-6-(2-methoxy-2-methylpropanoyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[3-(1H-imidazol-1-yl)propyl]-6-(2-methoxy-2-methylpropanoyl)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): -0.79621214
• LogD (pH = 7.4): -0.33204085
• Log P: -0.26337564
• 摩尔折射率: 99.0882 cm^3
• 极化性: 38.289085 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.24
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6