ethyl (4aR,6R,8aS)-2-(1H-imidazol-4-ylmethyl)-6-(morpholin-4-yl)-decahydroisoquinoline-8a-carboxylate

• ChemBase编号: 738792
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1nc[nH]c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1c[nH]cn1)N1CCOCC1
• InChI: InChI=1S/C20H32N4O3/c1-2-27-19(25)20-5-3-18(24-7-9-26-10-8-24)11-16(20)4-6-23(14-20)13-17-12-21-15-22-17/h12,15-16,18H,2-11,13-14H2,1H3,(H,21,22)/t16-,18-,20-/m1/s1
• InChIKey: SJRYTBXJSCMJOM-YVWKXTFCSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aR,6R,8aS)-2-(1H-imidazol-4-ylmethyl)-6-(morpholin-4-yl)-decahydroisoquinoline-8a-carboxylate
• IUPAC传统名: ethyl (4aR,6R,8aS)-2-(1H-imidazol-4-ylmethyl)-6-(morpholin-4-yl)-octahydroisoquinoline-8a-carboxylate
• 别名: ethyl (4aR*,6R*,8aS*)-2-(1H-imidazol-4-ylmethyl)-6-(4-morpholinyl)octahydro-8a(1H)-isoquinolinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.908646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3302264
• LogD (pH = 7.4): -0.107966185
• Log P: 0.98133695
• 摩尔折射率: 103.6991 cm^3
• 极化性: 40.781807 Å^3
• 极化表面积: 70.69 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: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.26
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6