(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(1,3-thiazol-2-ylmethyl)-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 430166
• 分子式: C14H24N4O3S2
• 平均质量: 360.49536
• 单一同位素质量: 360.12898265
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1nccs1)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nccs1)O)C
• InChI: InChI=1S/C14H24N4O3S2/c1-16(2)23(20,21)18-7-4-14(19)3-6-17(9-12(14)10-18)11-13-15-5-8-22-13/h5,8,12,19H,3-4,6-7,9-11H2,1-2H3/t12-,14-/m1/s1
• InChIKey: IQASQFHRHQVBKR-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.385188
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4801705
• LogD (pH = 7.4): -1.5422448
• Log P: -1.4974335
• 摩尔折射率: 89.7978 cm^3
• 极化性: 35.9728 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: -0.89
• LOG S: -1.37
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 2