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

• ChemBase编号: 410868
• 分子式: C13H20N4OS
• 平均质量: 280.3891
• 单一同位素质量: 280.13578228
• SMILES: n1c(NC(=O)N2C[C@H]3[C@H](CC2)CCCC3)snc1C
• Canonical SMILES: O=C(N1CC[C@H]2[C@H](C1)CCCC2)Nc1snc(n1)C
• InChI: InChI=1S/C13H20N4OS/c1-9-14-12(19-16-9)15-13(18)17-7-6-10-4-2-3-5-11(10)8-17/h10-11H,2-8H2,1H3,(H,14,15,16,18)/t10-,11-/m0/s1
• InChIKey: RXCVRJHRNSIEPF-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.234934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.765294
• LogD (pH = 7.4): 2.7646952
• Log P: 2.7653077
• 摩尔折射率: 77.0725 cm^3
• 极化性: 28.36254 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.39
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1