N-{2-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

• ChemBase编号: 566605
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N1(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C23H23N3O2/c27-22(21-3-1-2-9-24-21)25-19-7-6-16-8-10-26(14-18(16)13-19)23(28)20-12-15-4-5-17(20)11-15/h1-7,9,13,15,17,20H,8,10-12,14H2,(H,25,27)/t15-,17+,20-/m1/s1
• InChIKey: HKKDASPMLKACIR-OXFYSEKESA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide
• IUPAC传统名: N-{2-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-2-carboxamide
• 别名: N-{2-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-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): 2.8588073
• LogD (pH = 7.4): 2.85881
• Log P: 2.8588123
• 摩尔折射率: 110.1989 cm^3
• 极化性: 41.074905 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.25
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3