2-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 751738
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(c(=O)cc(N2Cc3c(CC2)cccc3)cn1)CC(=O)N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)C(=O)Cn1ncc(cc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O3/c24-17-6-8-22(12-17)19(26)13-23-18(25)9-16(10-20-23)21-7-5-14-3-1-2-4-15(14)11-21/h1-4,9-10,17,24H,5-8,11-13H2
• InChIKey: CKCKFLHTCWVJPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-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-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]pyridazin-3-one
• 别名: 5-(3,4-dihydro-2(1H)-isoquinolinyl)-2-[2-(3-hydroxy-1-pyrrolidinyl)-2-oxoethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 14.758245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2568195
• LogD (pH = 7.4): -0.2568193
• Log P: -0.25681928
• 摩尔折射率: 99.0331 cm^3
• 极化性: 36.68917 Å^3
• 极化表面积: 76.45 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: 4
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.53
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3