(2S,4R)-N-ethyl-1-(furan-3-ylmethyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 316616
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CCc1nc([nH]n1)C)Cc1cocc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cocc1)NC(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H26N6O3/c1-3-19-18(26)15-8-14(10-24(15)9-13-6-7-27-11-13)21-17(25)5-4-16-20-12(2)22-23-16/h6-7,11,14-15H,3-5,8-10H2,1-2H3,(H,19,26)(H,21,25)(H,20,22,23)/t14-,15+/m1/s1
• InChIKey: VBVUMGXIARPHHA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-(furan-3-ylmethyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-(furan-3-ylmethyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-(3-furylmethyl)-4-{[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.13192
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.92254317
• LogD (pH = 7.4): -0.08643877
• Log P: -0.04425066
• 摩尔折射率: 100.6059 cm^3
• 极化性: 38.011562 Å^3
• 极化表面积: 116.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.36
• LOG S: -2.08
• 极化表面积: 116.15 Å^2
• 可自由旋转的化学键: 8