(2S,4S)-N,N-diethyl-4-(furan-3-amido)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 854823
• 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)N(CC)CC)C[C@H](NC(=O)c2cocc2)C1)Cc1cscc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccsc1)NC(=O)c1ccoc1)CC
• InChI: InChI=1S/C19H25N3O3S/c1-3-21(4-2)19(24)17-9-16(20-18(23)15-5-7-25-12-15)11-22(17)10-14-6-8-26-13-14/h5-8,12-13,16-17H,3-4,9-11H2,1-2H3,(H,20,23)/t16-,17-/m0/s1
• InChIKey: FLOWWYHOUORPHM-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-4-(furan-3-amido)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-4-(furan-3-amido)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-4-(3-furoylamino)-1-(3-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.135521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5842029
• LogD (pH = 7.4): 1.6414427
• Log P: 1.7035341
• 摩尔折射率: 101.7933 cm^3
• 极化性: 38.73206 Å^3
• 极化表面积: 65.79 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: 1.42
• LOG S: -3.15
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7