N-{2-[2-(cyclohex-1-en-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

• ChemBase编号: 664459
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)CC2=CCCCC2)Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1)CC1=CCCCC1
• InChI: InChI=1S/C23H25N3O2/c27-22(14-17-6-2-1-3-7-17)26-13-11-18-9-10-20(15-19(18)16-26)25-23(28)21-8-4-5-12-24-21/h4-6,8-10,12,15H,1-3,7,11,13-14,16H2,(H,25,28)
• InChIKey: DYOOSQSVQBBRFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(cyclohex-1-en-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide
• IUPAC传统名: N-{2-[2-(cyclohex-1-en-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-2-carboxamide
• 别名: N-{2-[2-(1-cyclohexen-1-yl)acetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.674995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.338008
• LogD (pH = 7.4): 3.33801
• Log P: 3.3380125
• 摩尔折射率: 111.8134 cm^3
• 极化性: 41.804733 Å^3
• 极化表面积: 62.3 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: 3.11
• LOG S: -5.65
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4