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

• ChemBase编号: 777013
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCC3CC3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1)CCC1CC1
• InChI: InChI=1S/C19H28N4O2/c24-18(5-3-14-1-2-14)22-9-8-17-15(12-22)4-6-19(25)23(17)10-7-16-11-20-13-21-16/h11,13-15,17H,1-10,12H2,(H,20,21)/t15-,17+/m0/s1
• InChIKey: RXDVOMYBOZPQAJ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-cyclopropylpropanoyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-cyclopropylpropanoyl)-1-[2-(1H-imidazol-4-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-cyclopropylpropanoyl)-1-[2-(1H-imidazol-4-yl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5092367
• LogD (pH = 7.4): 0.22777776
• Log P: 0.2797832
• 摩尔折射率: 94.9416 cm^3
• 极化性: 36.85293 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.07
• LOG S: -2.62
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6