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

• ChemBase编号: 793165
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)C(C)C)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CCCn1cncc1)CCN(C2)C(=O)C(C)C
• InChI: InChI=1S/C18H28N4O2/c1-14(2)18(24)21-10-6-16-15(12-21)4-5-17(23)22(16)9-3-8-20-11-7-19-13-20/h7,11,13-16H,3-6,8-10,12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: LVEMHNUMCYCWMF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[3-(1H-imidazol-1-yl)propyl]-6-(2-methylpropanoyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[3-(imidazol-1-yl)propyl]-6-(2-methylpropanoyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[3-(1H-imidazol-1-yl)propyl]-6-isobutyryloctahydro-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): -0.38009906
• LogD (pH = 7.4): 0.08407268
• Log P: 0.15273789
• 摩尔折射率: 92.629 cm^3
• 极化性: 35.738407 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: 4
• 质子供体: 0
• Log P: -0.34
• LOG S: -1.32
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4