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

• ChemBase编号: 635249
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-12-8-18(24)23(21-13(12)2)11-19(25)22-9-16(17(20)10-22)14-4-6-15(26-3)7-5-14/h4-8,16-17H,9-11,20H2,1-3H3/t16-,17+/m1/s1
• InChIKey: MOLMDJYHHJJRNM-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.860824
• LogD (pH = 7.4): -1.5569204
• Log P: 0.047396086
• 摩尔折射率: 98.8824 cm^3
• 极化性: 37.925514 Å^3
• 极化表面积: 88.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.25
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4