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

• ChemBase编号: 733921
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: N1([C@H]2[C@H](CN(c3nccs3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1nc[nH]c1)CCN(C2)c1nccs1
• InChI: InChI=1S/C16H21N5OS/c22-15-2-1-12-10-20(16-18-5-8-23-16)6-4-14(12)21(15)7-3-13-9-17-11-19-13/h5,8-9,11-12,14H,1-4,6-7,10H2,(H,17,19)/t12-,14+/m0/s1
• InChIKey: MFCRJYTXMBSVTM-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08327582
• LogD (pH = 7.4): 0.8220575
• Log P: 0.8740855
• 摩尔折射率: 89.2753 cm^3
• 极化性: 33.85131 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.1
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4