6-[(3R)-3-cyclopropyl-3-hydroxy-4,4-dimethylpyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 392929
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1(C(=O)c2nn(c(=O)cc2)C)C[C@](C(C1)(C)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@@](C(C1)(C)C)(O)C1CC1)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C15H21N3O3/c1-14(2)8-18(9-15(14,21)10-4-5-10)13(20)11-6-7-12(19)17(3)16-11/h6-7,10,21H,4-5,8-9H2,1-3H3/t15-/m1/s1
• InChIKey: NZSRAPJCLAPWIV-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R)-3-cyclopropyl-3-hydroxy-4,4-dimethylpyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[(3R)-3-cyclopropyl-3-hydroxy-4,4-dimethylpyrrolidine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[(3R)-3-cyclopropyl-3-hydroxy-4,4-dimethyl-1-pyrrolidinyl]carbonyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 13.775155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46090284
• LogD (pH = 7.4): 0.4609029
• Log P: 0.4609031
• 摩尔折射率: 78.1944 cm^3
• 极化性: 29.74224 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.03
• LOG S: -1.75
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2