2-{2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 754190
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C15H22N4O2/c1-9-5-14(20)19(17-10(9)2)8-15(21)18-6-12(11-3-4-11)13(16)7-18/h5,11-13H,3-4,6-8,16H2,1-2H3/t12-,13+/m1/s1
• InChIKey: LXKCGVUXJYRJDR-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{2-[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]-2-oxoethyl}-5,6-dimethyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.597184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6398892
• LogD (pH = 7.4): -2.6356616
• Log P: -0.6608748
• 摩尔折射率: 79.6716 cm^3
• 极化性: 30.620161 Å^3
• 极化表面积: 79.0 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: -0.69
• LOG S: -2.04
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 3