4-[(4aS,8aR)-decahydroisoquinolin-2-yl]-N-[3-(1H-imidazol-1-yl)propyl]pyridine-2-carboxamide

• ChemBase编号: 858560
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(c2cc(C(=O)NCCCn3cncc3)ncc2)C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(c1nccc(c1)N1CC[C@H]2[C@H](C1)CCCC2)NCCCn1cncc1
• InChI: InChI=1S/C21H29N5O/c27-21(24-8-3-11-25-13-10-22-16-25)20-14-19(6-9-23-20)26-12-7-17-4-1-2-5-18(17)15-26/h6,9-10,13-14,16-18H,1-5,7-8,11-12,15H2,(H,24,27)/t17-,18-/m0/s1
• InChIKey: QPWQLDFEMJFTDY-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.21844
• 摩尔折射率: 107.3007 cm^3
• 极化性: 40.45308 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.585771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6205084
• LogD (pH = 7.4): 2.1488848

Provided by Chembridge

• Log P: 0.87
• LOG S: -2.62
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1