(2S,4S)-4-benzamido-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 626998
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccccc2)C1)Cc1c(ccs1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1sccc1C)NC(=O)c1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c1-3-21-20(25)17-11-16(22-19(24)15-7-5-4-6-8-15)12-23(17)13-18-14(2)9-10-26-18/h4-10,16-17H,3,11-13H2,1-2H3,(H,21,25)(H,22,24)/t16-,17-/m0/s1
• InChIKey: OIBOYCLCFYWRAT-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-benzamido-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-benzamido-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-(benzoylamino)-N-ethyl-1-[(3-methyl-2-thienyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.891211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.000298
• LogD (pH = 7.4): 2.4441824
• Log P: 2.6286654
• 摩尔折射率: 104.4599 cm^3
• 极化性: 39.904953 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.34
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6