4-{[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 591206
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(cn(c(c1)C#N)C)CN1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1cn(c(c1)C#N)C)N1CCOCC1
• InChI: InChI=1S/C22H34N4O2/c1-24-14-18(11-21(24)13-23)15-25-6-4-19-12-20(26-7-9-28-10-8-26)3-5-22(19,16-25)17-27-2/h11,14,19-20H,3-10,12,15-17H2,1-2H3/t19-,20-,22+/m1/s1
• InChIKey: GNFMDBYEFAWDOI-SJBKTWHCSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-{[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-(4-morpholinyl)octahydro-2(1H)-isoquinolinyl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6679332
• LogD (pH = 7.4): -0.31047168
• Log P: 1.7659533
• 摩尔折射率: 111.8121 cm^3
• 极化性: 43.343586 Å^3
• 极化表面积: 53.66 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: 0.6
• LOG S: -1.79
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 5