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

• ChemBase编号: 560389
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1nc(C)cc(c1C#N)C)N1CCOCC1
• InChI: InChI=1S/C23H34N4O2/c1-17-12-18(2)25-22(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: NMTMZJMHXMJNLK-VIZSFHNOSA-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]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.14536878
• LogD (pH = 7.4): 1.9610376
• Log P: 2.7306159
• 摩尔折射率: 115.9543 cm^3
• 极化性: 44.280083 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: 2.15
• LOG S: -3.2
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 4