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

• ChemBase编号: 594083
• 分子式: C18H23N3O2S2
• 平均质量: 377.52412
• 单一同位素质量: 377.12316899
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cscc2)C1)Cc1c(ccs1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1sccc1C)NC(=O)c1ccsc1
• InChI: InChI=1S/C18H23N3O2S2/c1-3-19-18(23)15-8-14(20-17(22)13-5-6-24-11-13)9-21(15)10-16-12(2)4-7-25-16/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,19,23)(H,20,22)/t14-,15-/m0/s1
• InChIKey: VTKNPUOLLUNSJD-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.800589
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.90374875
• LogD (pH = 7.4): 2.2647612
• Log P: 2.4091074
• 摩尔折射率: 101.5657 cm^3
• 极化性: 38.60679 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: 1.44
• LOG S: -3.18
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6