(2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-(3-methoxypropanamido)pyrrolidine-2-carboxamide

• ChemBase编号: 713325
• 分子式: C16H24ClN3O3S
• 平均质量: 373.89806
• 单一同位素质量: 373.12269032
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCOC)Cc1sc(cc1)Cl
• Canonical SMILES: COCCC(=O)N[C@H]1C[C@H](N(C1)Cc1ccc(s1)Cl)C(=O)NCC
• InChI: InChI=1S/C16H24ClN3O3S/c1-3-18-16(22)13-8-11(19-15(21)6-7-23-2)9-20(13)10-12-4-5-14(17)24-12/h4-5,11,13H,3,6-10H2,1-2H3,(H,18,22)(H,19,21)/t11-,13-/m0/s1
• InChIKey: CJBSMNRXSBYERS-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-(3-methoxypropanamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-(3-methoxypropanamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[(5-chloro-2-thienyl)methyl]-N-ethyl-4-[(3-methoxypropanoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.237246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5639294
• LogD (pH = 7.4): 1.0811225
• Log P: 1.0940014
• 摩尔折射率: 93.8657 cm^3
• 极化性: 37.00057 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.41
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8