(2S,4S)-N-ethyl-4-(5-methylthiophene-3-amido)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 345222
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(sc2)C)C1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)c1csc(c1)C
• InChI: InChI=1S/C19H24N4O2S/c1-3-21-19(25)17-8-16(22-18(24)15-7-13(2)26-12-15)11-23(17)10-14-5-4-6-20-9-14/h4-7,9,12,16-17H,3,8,10-11H2,1-2H3,(H,21,25)(H,22,24)/t16-,17-/m0/s1
• InChIKey: AQVVQRVSAXJZBB-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(5-methylthiophene-3-amido)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(5-methylthiophene-3-amido)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(5-methyl-3-thienyl)carbonyl]amino}-1-(pyridin-3-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.750375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7100491
• LogD (pH = 7.4): 1.3895217
• Log P: 1.410993
• 摩尔折射率: 102.534 cm^3
• 极化性: 39.035496 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.16
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6