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

• ChemBase编号: 377345
• 分子式: C14H27N3O4S
• 平均质量: 333.44688
• 单一同位素质量: 333.17222736
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1)N(C)C
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H27N3O4S/c1-15(2)22(20,21)16-9-7-13-12(11-16)5-6-14(19)17(13)8-3-4-10-18/h12-13,18H,3-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: NDRHAUOJKSJPCN-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6841158
• LogD (pH = 7.4): -1.684114
• Log P: -1.684114
• 摩尔折射率: 84.5931 cm^3
• 极化性: 33.801735 Å^3
• 极化表面积: 81.16 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: 1
• Log P: -1.45
• LOG S: -1.7
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4