2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 660200
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(N2C[C@]3([C@@H](C[C@H](N4CCOCC4)CC3)CC2)COC)c(C(=O)NC)cccn1
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ncccc1C(=O)NC)N1CCOCC1
• InChI: InChI=1S/C22H34N4O3/c1-23-21(27)19-4-3-8-24-20(19)26-9-6-17-14-18(25-10-12-29-13-11-25)5-7-22(17,15-26)16-28-2/h3-4,8,17-18H,5-7,9-16H2,1-2H3,(H,23,27)/t17-,18-,22+/m1/s1
• InChIKey: GZKVEWRLQBHXTB-HMFYCAOWSA-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]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-N-methylpyridine-3-carboxamide
• 别名: 2-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.110468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3808057
• LogD (pH = 7.4): 0.5328782
• Log P: 1.3040444
• 摩尔折射率: 114.5751 cm^3
• 极化性: 43.604836 Å^3
• 极化表面积: 66.93 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.73
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5