(5R)-5-{4-[4-(dimethylamino)benzenecarbothioyl]piperazine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 661096
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: C(=O)(N1CCN(C(=S)c2ccc(N(C)C)cc2)CC1)[C@@H]1NC(=O)CC1
• Canonical SMILES: CN(c1ccc(cc1)C(=S)N1CCN(CC1)C(=O)[C@H]1CCC(=O)N1)C
• InChI: InChI=1S/C18H24N4O2S/c1-20(2)14-5-3-13(4-6-14)18(25)22-11-9-21(10-12-22)17(24)15-7-8-16(23)19-15/h3-6,15H,7-12H2,1-2H3,(H,19,23)/t15-/m1/s1
• InChIKey: JHQAHSNIVWURGJ-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-5-{4-[4-(dimethylamino)benzenecarbothioyl]piperazine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: (5R)-5-{4-[4-(dimethylamino)benzenecarbothioyl]piperazine-1-carbonyl}pyrrolidin-2-one
• 别名: (5R)-5-[(4-{[4-(dimethylamino)phenyl]carbonothioyl}-1-piperazinyl)carbonyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.528117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65694535
• LogD (pH = 7.4): 0.6765567
• Log P: 0.6768416
• 摩尔折射率: 103.1147 cm^3
• 极化性: 38.891155 Å^3
• 极化表面积: 55.89 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: 2
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.04
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2