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

• ChemBase编号: 595162
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(c2cc(C(=O)N)ccn2)C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1nccc(c1)C(=O)N)N1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c1-27-15-21-5-2-18(24-8-10-28-11-9-24)13-17(21)4-7-25(14-21)19-12-16(20(22)26)3-6-23-19/h3,6,12,17-18H,2,4-5,7-11,13-15H2,1H3,(H2,22,26)/t17-,18-,21+/m1/s1
• InChIKey: RDDMIJVXHVJBBR-OPYAIIAOSA-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-4-carboxamide
• IUPAC传统名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]pyridine-4-carboxamide
• 别名: 2-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.855637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5259159
• LogD (pH = 7.4): 0.31048578
• Log P: 1.0803683
• 摩尔折射率: 109.6784 cm^3
• 极化性: 41.76565 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: 0.35
• LOG S: -3.64
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 5