(4aR,8aS)-N,N-dimethyl-1-(2-methylbenzoyl)-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase编号: 475762
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)c3c(C)cccc3)CCC2)CC1)N(C)C
• Canonical SMILES: Cc1ccccc1C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H27N3O3S/c1-14-7-4-5-9-16(14)18(22)21-11-6-8-15-13-20(12-10-17(15)21)25(23,24)19(2)3/h4-5,7,9,15,17H,6,8,10-13H2,1-3H3/t15-,17+/m1/s1
• InChIKey: PKULASULQUYGFQ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-N,N-dimethyl-1-(2-methylbenzoyl)-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC传统名: (4aR,8aS)-N,N-dimethyl-1-(2-methylbenzoyl)-octahydro-1,6-naphthyridine-6-sulfonamide
• 别名: (4aR*,8aS*)-N,N-dimethyl-1-(2-methylbenzoyl)octahydro-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): 0.9750543
• LogD (pH = 7.4): 0.97505593
• Log P: 0.975056
• 摩尔折射率: 99.1482 cm^3
• 极化性: 38.73742 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: 1.35
• LOG S: -4.17
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1