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

• ChemBase编号: 327255
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(c2nc(C#N)ccc2)C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1cccc(n1)C#N)N1CCOCC1
• InChI: InChI=1S/C21H30N4O2/c1-26-16-21-7-5-19(24-9-11-27-12-10-24)13-17(21)6-8-25(15-21)20-4-2-3-18(14-22)23-20/h2-4,17,19H,5-13,15-16H2,1H3/t17-,19-,21+/m1/s1
• InChIKey: YMIHJPYLFWZXDQ-QFUCXCTJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.06838626
• LogD (pH = 7.4): 1.7026966
• Log P: 2.4716744
• 摩尔折射率: 105.9496 cm^3
• 极化性: 40.756496 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: 1.06
• LOG S: -2.06
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 4