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

• ChemBase编号: 677711
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(N2C[C@]3([C@@H](C[C@H](N4CCOCC4)CC3)CC2)COC)c(C(=O)N)cccn1
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ncccc1C(=O)N)N1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c1-27-15-21-6-4-17(24-9-11-28-12-10-24)13-16(21)5-8-25(14-21)20-18(19(22)26)3-2-7-23-20/h2-3,7,16-17H,4-6,8-15H2,1H3,(H2,22,26)/t16-,17-,21+/m1/s1
• InChIKey: FCUMVZKIXYEHFR-LZJOCLMNSA-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]pyridine-3-carboxamide
• IUPAC传统名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]pyridine-3-carboxamide
• 别名: 2-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.747058
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6074489
• LogD (pH = 7.4): 0.30914956
• Log P: 1.0803683
• 摩尔折射率: 109.6784 cm^3
• 极化性: 41.767162 Å^3
• 极化表面积: 80.92 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: 0.23
• LOG S: -3.54
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 5