(4aS,8aR)-6-(5-ethylthiophene-3-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 819126
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3nc[nH]c3)CC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C20H26N4O2S/c1-2-17-9-15(12-27-17)20(26)23-7-6-18-14(11-23)3-4-19(25)24(18)8-5-16-10-21-13-22-16/h9-10,12-14,18H,2-8,11H2,1H3,(H,21,22)/t14-,18+/m0/s1
• InChIKey: JSEPJGVJIKYIAX-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-ethylthiophene-3-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-ethylthiophene-3-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-ethyl-3-thienyl)carbonyl]-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): 0.80284345
• LogD (pH = 7.4): 1.5398573
• Log P: 1.5918627
• 摩尔折射率: 105.7229 cm^3
• 极化性: 40.036922 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.45
• LOG S: -3.26
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5