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

• ChemBase编号: 615670
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n1c(NC(=O)N2C[C@H]3[C@](CC2)(O)CCCC3)snc1c1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N4O2S/c23-17(22-11-10-18(24)9-5-4-8-14(18)12-22)20-16-19-15(21-25-16)13-6-2-1-3-7-13/h1-3,6-7,14,24H,4-5,8-12H2,(H,19,20,21,23)/t14-,18-/m0/s1
• InChIKey: ZEDXPFBIHKRUDN-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.219402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.175278
• LogD (pH = 7.4): 3.174652
• Log P: 3.175287
• 摩尔折射率: 109.3989 cm^3
• 极化性: 37.460514 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.11
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2