(2S,4R)-N-ethyl-4-(5-ethylthiophene-3-amido)-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 794358
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cc(sc2)CC)C1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1nc[nH]c1)NC(=O)c1csc(c1)CC
• InChI: InChI=1S/C18H25N5O2S/c1-3-15-5-12(10-26-15)17(24)22-13-6-16(18(25)20-4-2)23(8-13)9-14-7-19-11-21-14/h5,7,10-11,13,16H,3-4,6,8-9H2,1-2H3,(H,19,21)(H,20,25)(H,22,24)/t13-,16+/m1/s1
• InChIKey: RQVMGCCGKXSWKW-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.902127
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.32462895
• LogD (pH = 7.4): 1.005577
• Log P: 1.0362359
• 摩尔折射率: 101.6475 cm^3
• 极化性: 38.615128 Å^3
• 极化表面积: 90.12 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: -0.08
• LOG S: -3.18
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7