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

• ChemBase编号: 520673
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3sccc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1cccs1
• InChI: InChI=1S/C18H22N4O2S/c23-17-4-3-13-11-21(18(24)16-2-1-9-25-16)7-6-15(13)22(17)8-5-14-10-19-12-20-14/h1-2,9-10,12-13,15H,3-8,11H2,(H,19,20)/t13-,15+/m0/s1
• InChIKey: RXXYHESPKSOKFB-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.1551465
• LogD (pH = 7.4): 0.5818672
• Log P: 0.6338726
• 摩尔折射率: 95.9267 cm^3
• 极化性: 36.452995 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.101815
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 0.66
• LOG S: -2.38
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3