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

• ChemBase编号: 784468
• 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)NC(C)C)C[C@H](C1)NC(=O)Cn1nccc1C)Cc1occc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccco1)NC(=O)Cn1nccc1C)C
• InChI: InChI=1S/C19H27N5O3/c1-13(2)21-19(26)17-9-15(10-23(17)11-16-5-4-8-27-16)22-18(25)12-24-14(3)6-7-20-24/h4-8,13,15,17H,9-12H2,1-3H3,(H,21,26)(H,22,25)/t15-,17+/m1/s1
• InChIKey: AKJDUFDPSAJMKI-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(furan-2-ylmethyl)-4-[2-(5-methyl-1H-pyrazol-1-yl)acetamido]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(furan-2-ylmethyl)-N-isopropyl-4-[2-(5-methylpyrazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-furylmethyl)-N-isopropyl-4-{[(5-methyl-1H-pyrazol-1-yl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.437171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7805943
• LogD (pH = 7.4): 0.089855
• Log P: 0.12700613
• 摩尔折射率: 112.22 cm^3
• 极化性: 38.863373 Å^3
• 极化表面积: 92.4 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: 5
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.17
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 7