4-{2-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 506617
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: N1(C(=O)Cc2c(=O)[nH][nH]c(=O)c2)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C14H21N3O4/c1-8(2)14(21)7-17(6-9(14)3)12(19)5-10-4-11(18)15-16-13(10)20/h4,8-9,21H,5-7H2,1-3H3,(H,15,18)(H,16,20)/t9-,14-/m1/s1
• InChIKey: QINCFWMIXLKVLB-YMTOWFKASA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-{2-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-{2-[(3R*,4R*)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.341731
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1481841
• LogD (pH = 7.4): -1.1486181
• Log P: -1.1481783
• 摩尔折射率: 75.7996 cm^3
• 极化性: 29.159185 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 0.02
• LOG S: -2.68
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 3