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

• ChemBase编号: 786530
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(c2cc(C(=O)NCc3ccncc3)ncc2)C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(c1nccc(c1)N1CC[C@H]2[C@H](C1)CCCC2)NCc1ccncc1
• InChI: InChI=1S/C21H26N4O/c26-21(24-14-16-5-9-22-10-6-16)20-13-19(7-11-23-20)25-12-8-17-3-1-2-4-18(17)15-25/h5-7,9-11,13,17-18H,1-4,8,12,14-15H2,(H,24,26)/t17-,18-/m0/s1
• InChIKey: QDAIFUYZEBCZMY-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.518946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5848997
• LogD (pH = 7.4): 2.7558627
• Log P: 2.7583542
• 摩尔折射率: 102.9505 cm^3
• 极化性: 39.05228 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.37
• LOG S: -1.62
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4