5-{[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 537284
• 分子式: C19H31N5O4
• 平均质量: 393.48054
• 单一同位素质量: 393.2376045
• SMILES: c1(nc(on1)CN1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC)C(=O)N
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1onc(n1)C(=O)N)N1CCOCC1
• InChI: InChI=1S/C19H31N5O4/c1-26-13-19-4-2-15(24-6-8-27-9-7-24)10-14(19)3-5-23(12-19)11-16-21-18(17(20)25)22-28-16/h14-15H,2-13H2,1H3,(H2,20,25)/t14-,15-,19+/m1/s1
• InChIKey: HLVYWBRJXORKLU-CLCXKQKWSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183439
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.7425995
• LogD (pH = 7.4): -0.83181995
• Log P: 0.02551105
• 摩尔折射率: 105.2399 cm^3
• 极化性: 40.08044 Å^3
• 极化表面积: 106.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.88
• 极化表面积: 106.95 Å^2
• 可自由旋转的化学键: 6