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

• ChemBase编号: 844438
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1oc(c(c1)C)C)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1oc(c(c1)C)C)N1CCOCC1
• InChI: InChI=1S/C22H36N2O3/c1-17-12-21(27-18(17)2)14-23-7-5-19-13-20(24-8-10-26-11-9-24)4-6-22(19,15-23)16-25-3/h12,19-20H,4-11,13-16H2,1-3H3/t19-,20-,22+/m1/s1
• InChIKey: QUZBDVWJLYAQHW-SJBKTWHCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-2-[(4,5-dimethylfuran-2-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-2-[(4,5-dimethylfuran-2-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-2-[(4,5-dimethyl-2-furyl)methyl]-8a-(methoxymethyl)-6-(4-morpholinyl)decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0845704
• LogD (pH = 7.4): 0.14694086
• Log P: 2.459525
• 摩尔折射率: 109.1393 cm^3
• 极化性: 42.433647 Å^3
• 极化表面积: 38.08 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: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.76
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 5