(2S)-N-(3-hydroxypropyl)-1-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 379829
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCCO)[C@H]1N(CCC1)C
• Canonical SMILES: OCCCN(C(=O)[C@@H]1CCCN1C)Cc1ccc(s1)C
• InChI: InChI=1S/C15H24N2O2S/c1-12-6-7-13(20-12)11-17(9-4-10-18)15(19)14-5-3-8-16(14)2/h6-7,14,18H,3-5,8-11H2,1-2H3/t14-/m0/s1
• InChIKey: UUPDEXBTQYBVGI-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(3-hydroxypropyl)-1-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-(3-hydroxypropyl)-1-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S)-N-(3-hydroxypropyl)-1-methyl-N-[(5-methyl-2-thienyl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -0.55547386
• LogD (pH = 7.4): 1.1353731
• Log P: 1.5793891
• 摩尔折射率: 82.6911 cm^3
• 极化性: 31.790077 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.932503
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 2.27
• LOG S: -3.3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1