6-{3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 688129
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: N1(C(=O)CCc2n[nH]c(=O)cc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=c1ccc(n[nH]1)CCC(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H21N3O3/c1-13(2)8-17(9-14(13,3)20)12(19)7-5-10-4-6-11(18)16-15-10/h4,6,20H,5,7-9H2,1-3H3,(H,16,18)/t14-/m0/s1
• InChIKey: VGJWHOXQCAPTRM-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• 别名: 6-{3-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]-3-oxopropyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 极化性: 28.626125 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.502727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32127815
• LogD (pH = 7.4): -0.32157728
• Log P: -0.32127368
• 摩尔折射率: 75.2027 cm^3

Provided by Chembridge

• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.11