(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-decahydroisoquinoline

• ChemBase编号: 701809
• 分子式: C21H36N4O3
• 平均质量: 392.53554
• 单一同位素质量: 392.27874103
• SMILES: n1c(noc1CN1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC)C(C)C
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1onc(n1)C(C)C)N1CCOCC1
• InChI: InChI=1S/C21H36N4O3/c1-16(2)20-22-19(28-23-20)13-24-7-5-17-12-18(25-8-10-27-11-9-25)4-6-21(17,14-24)15-26-3/h16-18H,4-15H2,1-3H3/t17-,18-,21+/m1/s1
• InChIKey: IORSJATUXHQPQQ-OPYAIIAOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-8a-(methoxymethyl)-6-morpholin-4-yldecahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9988208
• LogD (pH = 7.4): 1.2435528
• Log P: 2.2470846
• 摩尔折射率: 110.3264 cm^3
• 极化性: 42.610264 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.07
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 6