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

• ChemBase编号: 788018
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)C(c3ccccc3)C)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C)C(c1ccccc1)C
• InChI: InChI=1S/C19H29N3O3S/c1-15(16-8-5-4-6-9-16)19(23)22-12-7-10-17-14-21(13-11-18(17)22)26(24,25)20(2)3/h4-6,8-9,15,17-18H,7,10-14H2,1-3H3/t15?,17-,18+/m1/s1
• InChIKey: DAJZYCPLVJBKQE-KVJCIMDZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-N,N-dimethyl-1-(2-phenylpropanoyl)-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC传统名: (4aR,8aS)-N,N-dimethyl-1-(2-phenylpropanoyl)-octahydro-1,6-naphthyridine-6-sulfonamide
• 别名: (4aR*,8aS*)-N,N-dimethyl-1-(2-phenylpropanoyl)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): 0.98478436
• LogD (pH = 7.4): 0.9847862
• Log P: 0.9847863
• 摩尔折射率: 102.7329 cm^3
• 极化性: 40.862198 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -3.98
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2