(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 562703
• 分子式: C15H26N4O3S2
• 平均质量: 374.52194
• 单一同位素质量: 374.14463271
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc(sc1)C)O)N(C)C
• Canonical SMILES: Cc1scc(n1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C15H26N4O3S2/c1-12-16-14(11-23-12)10-18-6-4-15(20)5-7-19(9-13(15)8-18)24(21,22)17(2)3/h11,13,20H,4-10H2,1-3H3/t13-,15-/m1/s1
• InChIKey: AOLGKAVUQJEAEZ-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]octahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.385189
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4226267
• LogD (pH = 7.4): -1.4196209
• Log P: -1.3660634
• 摩尔折射率: 94.3893 cm^3
• 极化性: 37.72166 Å^3
• 极化表面积: 76.98 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: 1
• Log P: -1.6
• LOG S: -0.87
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 2