4-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 349553
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C18H21N3O4/c22-11-13-3-1-12(2-4-13)7-14-5-6-21(10-14)17(24)9-15-8-16(23)19-20-18(15)25/h1-4,8,14,22H,5-7,9-11H2,(H,19,23)(H,20,25)
• InChIKey: FSMSWYLIXFLBEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione
• 别名: 4-(2-{3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-2-oxoethyl)-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.2927265
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.47188678
• LogD (pH = 7.4): -0.47237274
• Log P: -0.47188053
• 摩尔折射率: 92.415 cm^3
• 极化性: 35.011673 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: 0.53
• LOG S: -2.16
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5