(3S,4S)-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 438953
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)c1nnc(c2n(ccn2)C)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C16H21N5O2/c1-3-4-11-9-21(10-12(11)16(22)23)14-6-5-13(18-19-14)15-17-7-8-20(15)2/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,22,23)/t11-,12-/m1/s1
• InChIKey: DRMCVPXONXCCLO-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1142616
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.57377195
• LogD (pH = 7.4): -1.0940399
• Log P: 1.6980364
• 摩尔折射率: 98.3881 cm^3
• 极化性: 33.066128 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.25
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5