4-[(4aS,8aR)-decahydroisoquinolin-2-yl]-N-[2-(morpholin-4-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 467139
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(c2cc(C(=O)NCCN3CCOCC3)ncc2)C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(c1nccc(c1)N1CC[C@H]2[C@H](C1)CCCC2)NCCN1CCOCC1
• InChI: InChI=1S/C21H32N4O2/c26-21(23-8-10-24-11-13-27-14-12-24)20-15-19(5-7-22-20)25-9-6-17-3-1-2-4-18(17)16-25/h5,7,15,17-18H,1-4,6,8-14,16H2,(H,23,26)/t17-,18-/m0/s1
• InChIKey: YUURAOBVXKKDAR-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,8aR)-decahydroisoquinolin-2-yl]-N-[2-(morpholin-4-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 4-[(4aS,8aR)-octahydro-1H-isoquinolin-2-yl]-N-[2-(morpholin-4-yl)ethyl]pyridine-2-carboxamide
• 别名: N-[2-(4-morpholinyl)ethyl]-4-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.568958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4720546
• LogD (pH = 7.4): 2.0377731
• Log P: 2.0516975
• 摩尔折射率: 107.5884 cm^3
• 极化性: 41.061325 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.22
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5