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

• ChemBase编号: 823390
• 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)c2occc2)C1)Cc1ccncc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccncc1)NC(=O)c1ccco1)CC
• InChI: InChI=1S/C20H26N4O3/c1-3-23(4-2)20(26)17-12-16(22-19(25)18-6-5-11-27-18)14-24(17)13-15-7-9-21-10-8-15/h5-11,16-17H,3-4,12-14H2,1-2H3,(H,22,25)/t16-,17-/m0/s1
• InChIKey: TUIWTEZFIJWFRC-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.121983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23202984
• LogD (pH = 7.4): 0.5928692
• Log P: 0.6254209
• 摩尔折射率: 102.4081 cm^3
• 极化性: 39.16434 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: 0.14
• LOG S: -2.03
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7