(4aR,6R,8aS)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase编号: 733924
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c1(nc(on1)CC)N1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1noc(n1)CC)N1CCOCC1
• InChI: InChI=1S/C19H32N4O3/c1-3-17-20-18(21-26-17)23-7-5-15-12-16(22-8-10-25-11-9-22)4-6-19(15,13-23)14-24-2/h15-16H,3-14H2,1-2H3/t15-,16-,19+/m1/s1
• InChIKey: QLBFPXXQFVQCKJ-MDZRGWNJSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)-8a-(methoxymethyl)-6-(4-morpholinyl)decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5064029
• LogD (pH = 7.4): 1.2643812
• Log P: 2.0333552
• 摩尔折射率: 102.0731 cm^3
• 极化性: 38.555275 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.15
• LOG S: -0.98
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 5