(4aS,8aS)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-decahydroisoquinoline-2-carboxamide

• ChemBase编号: 331801
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: n1c(NC(=O)N2C[C@H]3[C@](CC2)(O)CCCC3)snc1C
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Nc1snc(n1)C
• InChI: InChI=1S/C13H20N4O2S/c1-9-14-11(20-16-9)15-12(18)17-7-6-13(19)5-3-2-4-10(13)8-17/h10,19H,2-8H2,1H3,(H,14,15,16,18)/t10-,13-/m0/s1
• InChIKey: DTUGDGMUVUQRLL-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-decahydroisoquinoline-2-carboxamide
• IUPAC传统名: (4aS,8aS)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-octahydroisoquinoline-2-carboxamide
• 别名: (4aS*,8aS*)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)octahydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.234586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3319339
• LogD (pH = 7.4): 1.3313342
• Log P: 1.3319474
• 摩尔折射率: 78.6122 cm^3
• 极化性: 29.03012 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.29
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 1