(5S)-5-[({[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 668768
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1ccc(o1)c1n[nH]cc1)Cc1ccccn1
• InChI: InChI=1S/C19H21N5O2/c25-19-7-4-15(22-19)12-24(11-14-3-1-2-9-20-14)13-16-5-6-18(26-16)17-8-10-21-23-17/h1-3,5-6,8-10,15H,4,7,11-13H2,(H,21,23)(H,22,25)/t15-/m0/s1
• InChIKey: LQHZTPOTPGDWEF-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[({[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[({[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one
• 别名: (5S)-5-{[{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.109206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.030643376
• LogD (pH = 7.4): 1.0607971
• Log P: 1.1290554
• 摩尔折射率: 97.2133 cm^3
• 极化性: 38.54981 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -1.78
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 7