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

• ChemBase编号: 490988
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(c2cc(C(=O)NCCO)ncc2)C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: OCCNC(=O)c1nccc(c1)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C17H25N3O2/c21-10-8-19-17(22)16-11-15(5-7-18-16)20-9-6-13-3-1-2-4-14(13)12-20/h5,7,11,13-14,21H,1-4,6,8-10,12H2,(H,19,22)/t13-,14-/m0/s1
• InChIKey: YXZTZWUVWCONKE-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.516078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4969285
• LogD (pH = 7.4): 1.5605699
• Log P: 1.5614514
• 摩尔折射率: 86.7871 cm^3
• 极化性: 32.82907 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.96
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4