4-[(4aS,8aR)-decahydroisoquinolin-2-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 465073
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(c2cc(C(=O)NCc3cnccc3)ncc2)C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(c1nccc(c1)N1CC[C@H]2[C@H](C1)CCCC2)NCc1cccnc1
• InChI: InChI=1S/C21H26N4O/c26-21(24-14-16-4-3-9-22-13-16)20-12-19(7-10-23-20)25-11-8-17-5-1-2-6-18(17)15-25/h3-4,7,9-10,12-13,17-18H,1-2,5-6,8,11,14-15H2,(H,24,26)/t17-,18-/m0/s1
• InChIKey: FHPWREDOPAWCSR-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,8aR)-decahydroisoquinolin-2-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-[(4aS,8aR)-octahydro-1H-isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: 4-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinyl]-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.489889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.622069
• LogD (pH = 7.4): 2.7564702
• Log P: 2.7583542
• 摩尔折射率: 102.9505 cm^3
• 极化性: 39.052536 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