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

• ChemBase编号: 527688
• 分子式: C22H33FN2O2
• 平均质量: 376.5080232
• 单一同位素质量: 376.25260653
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1cc(F)ccc1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1cccc(c1)F)N1CCOCC1
• InChI: InChI=1S/C22H33FN2O2/c1-26-17-22-7-5-21(25-9-11-27-12-10-25)14-19(22)6-8-24(16-22)15-18-3-2-4-20(23)13-18/h2-4,13,19,21H,5-12,14-17H2,1H3/t19-,21-,22+/m1/s1
• InChIKey: VKJBNUQBDBRJFA-FCEUIQTBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-2-[(3-fluorophenyl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-2-[(3-fluorophenyl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-2-(3-fluorobenzyl)-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): -2.572453
• LogD (pH = 7.4): 0.8016225
• Log P: 2.8289979
• 摩尔折射率: 106.7739 cm^3
• 极化性: 41.691513 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.74
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5