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

• ChemBase编号: 457414
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(c2nccc(C#N)c2)C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1nccc(c1)C#N)N1CCOCC1
• InChI: InChI=1S/C21H30N4O2/c1-26-16-21-5-2-19(24-8-10-27-11-9-24)13-18(21)4-7-25(15-21)20-12-17(14-22)3-6-23-20/h3,6,12,18-19H,2,4-5,7-11,13,15-16H2,1H3/t18-,19-,21+/m1/s1
• InChIKey: HBLLFCJBJIGXBP-SBHAEUEKSA-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]pyridine-4-carbonitrile
• IUPAC传统名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]pyridine-4-carbonitrile
• 别名: 2-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]isonicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.45412326
• LogD (pH = 7.4): 1.3168477
• Log P: 2.0858243
• 摩尔折射率: 106.3216 cm^3
• 极化性: 40.750458 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: 0.95
• LOG S: -1.97
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 4