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

• ChemBase编号: 591069
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(N2C[C@]3([C@@H](C[C@H](N4CCOCC4)CC3)CC2)COC)nc(c(c(c1)C)C#N)C
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1cc(C)c(c(n1)C)C#N)N1CCOCC1
• InChI: InChI=1S/C23H34N4O2/c1-17-12-22(25-18(2)21(17)14-24)27-7-5-19-13-20(26-8-10-29-11-9-26)4-6-23(19,15-27)16-28-3/h12,19-20H,4-11,13,15-16H2,1-3H3/t19-,20-,23+/m1/s1
• InChIKey: YLSJKIYVOFKLBE-VIZSFHNOSA-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]-2,4-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 6-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile
• 别名: 6-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]-2,4-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.14777493
• LogD (pH = 7.4): 1.9610711
• Log P: 2.7306159
• 摩尔折射率: 115.9543 cm^3
• 极化性: 44.279102 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: 2.39
• LOG S: -3.4
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 4