(4aR,8aS)-N,N-dimethyl-1-(3-phenylprop-2-ynoyl)-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase编号: 572768
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)C#Cc3ccccc3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C)C#Cc1ccccc1
• InChI: InChI=1S/C19H25N3O3S/c1-20(2)26(24,25)21-14-12-18-17(15-21)9-6-13-22(18)19(23)11-10-16-7-4-3-5-8-16/h3-5,7-8,17-18H,6,9,12-15H2,1-2H3/t17-,18+/m1/s1
• InChIKey: FDOLYVOYMWDHRX-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-N,N-dimethyl-1-(3-phenylprop-2-ynoyl)-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC传统名: (4aR,8aS)-N,N-dimethyl-1-(3-phenylprop-2-ynoyl)-octahydro-1,6-naphthyridine-6-sulfonamide
• 别名: (4aR*,8aS*)-N,N-dimethyl-1-(3-phenyl-2-propynoyl)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): 0.9830082
• LogD (pH = 7.4): 0.98300964
• Log P: 0.98300964
• 摩尔折射率: 99.2411 cm^3
• 极化性: 39.76152 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: 1.45
• LOG S: -5.04
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2