(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-N,N-dimethyl-2-oxo-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase编号: 778825
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCc2nc[nH]c2)CC1)N(C)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H25N5O3S/c1-18(2)24(22,23)19-7-6-14-12(10-19)3-4-15(21)20(14)8-5-13-9-16-11-17-13/h9,11-12,14H,3-8,10H2,1-2H3,(H,16,17)/t12-,14+/m0/s1
• InChIKey: CKLQGAYAASIJKT-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-N,N-dimethyl-2-oxo-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-N,N-dimethyl-2-oxo-hexahydro-3H-1,6-naphthyridine-6-sulfonamide
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-N,N-dimethyl-2-oxooctahydro-1,6-naphthyridine-6(2H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.435867
• LogD (pH = 7.4): -1.6988521
• Log P: -1.6468467
• 摩尔折射率: 90.5354 cm^3
• 极化性: 35.901245 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.53
• LOG S: -1.79
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3