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

• ChemBase编号: 498726
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(c(N2C[C@]3([C@@H](C[C@H](N4CCOCC4)CC3)CC2)COC)ccnc1OC)C#N
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ccnc(c1C#N)OC)N1CCOCC1
• InChI: InChI=1S/C22H32N4O3/c1-27-16-22-6-3-18(25-9-11-29-12-10-25)13-17(22)5-8-26(15-22)20-4-7-24-21(28-2)19(20)14-23/h4,7,17-18H,3,5-6,8-13,15-16H2,1-2H3/t17-,18-,22+/m1/s1
• InChIKey: YNQDJXJCNFNPIB-HMFYCAOWSA-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]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 2-methoxy-4-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.6136456
• LogD (pH = 7.4): 1.1591531
• Log P: 1.9281529
• 摩尔折射率: 112.7848 cm^3
• 极化性: 43.280975 Å^3
• 极化表面积: 70.85 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: 6
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.12
• 极化表面积: 70.85 Å^2
• 可自由旋转的化学键: 5