(2S,4S)-N,N-diethyl-4-(furan-3-amido)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 518445
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2cocc2)C1)Cc1cnccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)c1cocc1)CC
• InChI: InChI=1S/C20H26N4O3/c1-3-23(4-2)20(26)18-10-17(22-19(25)16-7-9-27-14-16)13-24(18)12-15-6-5-8-21-11-15/h5-9,11,14,17-18H,3-4,10,12-13H2,1-2H3,(H,22,25)/t17-,18-/m0/s1
• InChIKey: WZXYQULJWNUYOG-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-4-(furan-3-amido)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-4-(furan-3-amido)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-4-(3-furoylamino)-1-(pyridin-3-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.135521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14196476
• LogD (pH = 7.4): 0.6735702
• Log P: 0.7054198
• 摩尔折射率: 102.5306 cm^3
• 极化性: 39.161175 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 0.25
• LOG S: -2.12
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7