(4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-N,N-dimethyl-2-oxo-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase编号: 840484
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCn2cncc2)CC1)N(C)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H27N5O3S/c1-18(2)25(23,24)20-10-6-15-14(12-20)4-5-16(22)21(15)9-3-8-19-11-7-17-13-19/h7,11,13-15H,3-6,8-10,12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: AVUSNAVPRAZZOU-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1372855
• LogD (pH = 7.4): -1.6731129
• Log P: -1.6044477
• 摩尔折射率: 95.5967 cm^3
• 极化性: 37.732758 Å^3
• 极化表面积: 78.75 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: 4
• 质子供体: 0
• Log P: -1.24
• LOG S: -2.15
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4