2-[(3R)-3-hydroxy-3-phenylpropyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 670421
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1c(N2Cc3c(CC2)cccc3)cnn(c1=O)CC[C@H](c1ccccc1)O
• Canonical SMILES: O[C@@H](c1ccccc1)CCn1ncc(cc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N3O2/c26-21(18-7-2-1-3-8-18)11-13-25-22(27)14-20(15-23-25)24-12-10-17-6-4-5-9-19(17)16-24/h1-9,14-15,21,26H,10-13,16H2/t21-/m1/s1
• InChIKey: SPCIIYBVFBRREX-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R)-3-hydroxy-3-phenylpropyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3R)-3-hydroxy-3-phenylpropyl]pyridazin-3-one
• 别名: 5-(3,4-dihydro-2(1H)-isoquinolinyl)-2-[(3R)-3-hydroxy-3-phenylpropyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 14.438985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5207846
• LogD (pH = 7.4): 2.5207858
• Log P: 2.520786
• 摩尔折射率: 107.9145 cm^3
• 极化性: 40.24513 Å^3
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.21
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5