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

• ChemBase编号: 620357
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CCn1nccc1C)Cc1cocc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cocc1)NC(=O)CCn1nccc1C
• InChI: InChI=1S/C19H27N5O3/c1-3-20-19(26)17-10-16(12-23(17)11-15-6-9-27-13-15)22-18(25)5-8-24-14(2)4-7-21-24/h4,6-7,9,13,16-17H,3,5,8,10-12H2,1-2H3,(H,20,26)(H,22,25)/t16-,17+/m1/s1
• InChIKey: SAMMXYPAQQHGEL-SJORKVTESA-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-pyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-(furan-3-ylmethyl)-4-[3-(5-methylpyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-(3-furylmethyl)-4-{[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.704512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.85019594
• LogD (pH = 7.4): -0.006980634
• Log P: 0.027442722
• 摩尔折射率: 112.6231 cm^3
• 极化性: 38.86302 Å^3
• 极化表面积: 92.4 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: 5
• 质子供体: 2
• Log P: -0.25
• LOG S: -3.02
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 8