(4aR,8aS)-1-(cyclopent-1-ene-1-carbonyl)-N,N-dimethyl-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase编号: 686346
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)C3=CCCC3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C)C1=CCCC1
• InChI: InChI=1S/C16H27N3O3S/c1-17(2)23(21,22)18-11-9-15-14(12-18)8-5-10-19(15)16(20)13-6-3-4-7-13/h6,14-15H,3-5,7-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: XELRNCXHQFJZHV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(cyclopent-1-ene-1-carbonyl)-N,N-dimethyl-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC传统名: (4aR,8aS)-1-(cyclopent-1-ene-1-carbonyl)-N,N-dimethyl-octahydro-1,6-naphthyridine-6-sulfonamide
• 别名: (4aR*,8aS*)-1-(1-cyclopenten-1-ylcarbonyl)-N,N-dimethyloctahydro-1,6-naphthyridine-6(2H)-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12677643
• LogD (pH = 7.4): 0.12678134
• Log P: 0.1267814
• 摩尔折射率: 90.9136 cm^3
• 极化性: 35.84627 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.75
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1