(4aR,6R,8aS)-2-(3-fluoropyridin-2-yl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase编号: 469731
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(c2ncccc2F)C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ncccc1F)N1CCOCC1
• InChI: InChI=1S/C20H30FN3O2/c1-25-15-20-6-4-17(23-9-11-26-12-10-23)13-16(20)5-8-24(14-20)19-18(21)3-2-7-22-19/h2-3,7,16-17H,4-6,8-15H2,1H3/t16-,17-,20+/m1/s1
• InChIKey: CYDULFZOVFVYMP-HLIPFELVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-2-(3-fluoropyridin-2-yl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-2-(3-fluoropyridin-2-yl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-2-(3-fluoropyridin-2-yl)-8a-(methoxymethyl)-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): -0.1842177
• LogD (pH = 7.4): 1.6032388
• Log P: 2.3724298
• 摩尔折射率: 100.8164 cm^3
• 极化性: 38.591537 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.21
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4