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

• ChemBase编号: 717510
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCc2nc[nH]c2)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C16H26N4O3S/c1-2-9-24(22,23)19-7-6-15-13(11-19)3-4-16(21)20(15)8-5-14-10-17-12-18-14/h10,12-13,15H,2-9,11H2,1H3,(H,17,18)/t13-,15+/m0/s1
• InChIKey: UWLYSQAAVVWMTF-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(propane-1-sulfonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(propane-1-sulfonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(propylsulfonyl)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): -1.395644
• LogD (pH = 7.4): -0.6586302
• Log P: -0.6066248
• 摩尔折射率: 91.3637 cm^3
• 极化性: 36.202682 Å^3
• 极化表面积: 86.37 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: 1
• Log P: 0.8
• LOG S: -2.47
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5