2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 496482
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(N2C[C@]3([C@@H](C[C@H](N4CCOCC4)CC3)CC2)COC)c(C#N)ccc(n1)C
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1nc(C)ccc1C#N)N1CCOCC1
• InChI: InChI=1S/C22H32N4O2/c1-17-3-4-18(14-23)21(24-17)26-8-6-19-13-20(25-9-11-28-12-10-25)5-7-22(19,15-26)16-27-2/h3-4,19-20H,5-13,15-16H2,1-2H3/t19-,20-,22+/m1/s1
• InChIKey: ZEJRKSOEVMBBFR-SJBKTWHCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.32737243
• LogD (pH = 7.4): 1.4481593
• Log P: 2.2171943
• 摩尔折射率: 110.9131 cm^3
• 极化性: 42.516563 Å^3
• 极化表面积: 61.62 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.7
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 4