(2S,4S)-1-(1-benzothiophen-2-ylmethyl)-N-ethyl-4-(3-hydroxypropanamido)pyrrolidine-2-carboxamide

• ChemBase编号: 509229
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCO)Cc1sc2c(c1)cccc2
• Canonical SMILES: OCCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C19H25N3O3S/c1-2-20-19(25)16-10-14(21-18(24)7-8-23)11-22(16)12-15-9-13-5-3-4-6-17(13)26-15/h3-6,9,14,16,23H,2,7-8,10-12H2,1H3,(H,20,25)(H,21,24)/t14-,16-/m0/s1
• InChIKey: ZJETZDHNQXIWLD-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(1-benzothiophen-2-ylmethyl)-N-ethyl-4-(3-hydroxypropanamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(1-benzothiophen-2-ylmethyl)-N-ethyl-4-(3-hydroxypropanamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(1-benzothien-2-ylmethyl)-N-ethyl-4-[(3-hydroxypropanoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.135984
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9093939
• LogD (pH = 7.4): 0.57038295
• Log P: 0.77641714
• 摩尔折射率: 101.3841 cm^3
• 极化性: 40.58352 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 1.08
• LOG S: -2.86
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7