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

• ChemBase编号: 676617
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: c1(sc(nn1)C)NC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Nc1nnc(s1)C
• InChI: InChI=1S/C13H20N4O2S/c1-9-15-16-11(20-9)14-12(18)17-7-6-13(19)5-3-2-4-10(13)8-17/h10,19H,2-8H2,1H3,(H,14,16,18)/t10-,13-/m0/s1
• InChIKey: BTAXRMUKACXDKS-GWCFXTLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.3062935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48844072
• LogD (pH = 7.4): 0.48793685
• Log P: 0.4884486
• 摩尔折射率: 78.738 cm^3
• 极化性: 29.027346 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: 0.94
• LOG S: -2.17
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 1