methyl (2S)-1-{3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 648710
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: N1([C@H](C(=O)OC)CCC1)C(=O)CCC1(NC(=O)CC1)Cc1sccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)CCC1(CCC(=O)N1)Cc1cccs1
• InChI: InChI=1S/C18H24N2O4S/c1-24-17(23)14-5-2-10-20(14)16(22)7-9-18(8-6-15(21)19-18)12-13-4-3-11-25-13/h3-4,11,14H,2,5-10,12H2,1H3,(H,19,21)/t14-,18?/m0/s1
• InChIKey: DUWPVKXEFDFZDQ-PIVQAISJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]propanoyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.102004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2156398
• LogD (pH = 7.4): 1.21564
• Log P: 1.2156401
• 摩尔折射率: 93.4802 cm^3
• 极化性: 36.563618 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.28
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6