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

• ChemBase编号: 403350
• 分子式: C12H18N4O2S
• 平均质量: 282.36192
• 单一同位素质量: 282.11504684
• SMILES: C(=O)(Nc1scnn1)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Nc1nncs1
• InChI: InChI=1S/C12H18N4O2S/c17-11(14-10-15-13-8-19-10)16-6-5-12(18)4-2-1-3-9(12)7-16/h8-9,18H,1-7H2,(H,14,15,17)/t9-,12-/m0/s1
• InChIKey: KZWVHYROWZPFDQ-CABZTGNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 27.2801 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
• Acid pKa: 10.206704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36537546
• LogD (pH = 7.4): 0.36474037
• Log P: 0.36538383
• 摩尔折射率: 74.2973 cm^3

Provided by Chembridge

• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.64