(2R)-1-({4-[(3-cyanothiophen-2-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 842054
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(c(C#N)ccs1)NC(=O)c1ccc(CN2[C@@H](C(=O)N)CCC2)cc1
• Canonical SMILES: N#Cc1ccsc1NC(=O)c1ccc(cc1)CN1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C18H18N4O2S/c19-10-14-7-9-25-18(14)21-17(24)13-5-3-12(4-6-13)11-22-8-1-2-15(22)16(20)23/h3-7,9,15H,1-2,8,11H2,(H2,20,23)(H,21,24)/t15-/m1/s1
• InChIKey: IGHAQTYBQXGVRI-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-({4-[(3-cyanothiophen-2-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-({4-[(3-cyanothiophen-2-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• 别名: (2R)-1-(4-{[(3-cyano-2-thienyl)amino]carbonyl}benzyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.219564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13480067
• LogD (pH = 7.4): 1.7599229
• Log P: 2.097856
• 摩尔折射率: 97.3146 cm^3
• 极化性: 36.50919 Å^3
• 极化表面积: 99.22 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: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.92
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 5