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

• ChemBase编号: 586656
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1onc(c1)C)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1onc(c1)C)N1CCOCC1
• InChI: InChI=1S/C20H33N3O3/c1-16-11-19(26-21-16)13-22-6-4-17-12-18(23-7-9-25-10-8-23)3-5-20(17,14-22)15-24-2/h11,17-18H,3-10,12-15H2,1-2H3/t17-,18-,20+/m1/s1
• InChIKey: KAHPSHWVJAUMFL-GGPKGHCWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.088998
• LogD (pH = 7.4): -0.65254325
• Log P: 1.1022125
• 摩尔折射率: 102.4685 cm^3
• 极化性: 39.792545 Å^3
• 极化表面积: 50.97 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: 6
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.17
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 5