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

• ChemBase编号: 650649
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: c1(nnc(o1)CN1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC)C1CC1
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1nnc(o1)C1CC1)N1CCOCC1
• InChI: InChI=1S/C21H34N4O3/c1-26-15-21-6-4-18(25-8-10-27-11-9-25)12-17(21)5-7-24(14-21)13-19-22-23-20(28-19)16-2-3-16/h16-18H,2-15H2,1H3/t17-,18-,21+/m1/s1
• InChIKey: COMJKFCDIOVLAI-OPYAIIAOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-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): -3.62437
• LogD (pH = 7.4): -0.376917
• Log P: 0.64376295
• 摩尔折射率: 108.65 cm^3
• 极化性: 41.88824 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: 0.29
• LOG S: -1.29
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 6