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

• ChemBase编号: 780428
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1oc(cc1)C)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C21H34N2O3/c1-17-3-4-20(26-17)14-22-8-6-18-13-19(23-9-11-25-12-10-23)5-7-21(18,15-22)16-24-2/h3-4,18-19H,5-16H2,1-2H3/t18-,19-,21+/m1/s1
• InChIKey: HIMSWWRZHXGDKH-SBHAEUEKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-8a-(methoxymethyl)-2-[(5-methylfuran-2-yl)methyl]-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-8a-(methoxymethyl)-2-[(5-methylfuran-2-yl)methyl]-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-2-[(5-methyl-2-furyl)methyl]-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): -3.5629754
• LogD (pH = 7.4): -0.29155168
• Log P: 1.9461038
• 摩尔折射率: 104.0981 cm^3
• 极化性: 40.670788 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: 1.67
• LOG S: -2.26
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 5