N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 484993
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ncccc2)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1ccc(o1)CN1CCCC1)Cc1ccccn1
• InChI: InChI=1S/C21H26N4O3/c26-20-9-6-17(23-20)14-25(13-16-5-1-2-10-22-16)21(27)19-8-7-18(28-19)15-24-11-3-4-12-24/h1-2,5,7-8,10,17H,3-4,6,9,11-15H2,(H,23,26)/t17-/m0/s1
• InChIKey: DYRMLCPJMWGZDO-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.461842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8908604
• LogD (pH = 7.4): -0.12367208
• Log P: 0.49558565
• 摩尔折射率: 105.1745 cm^3
• 极化性: 40.276833 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: -1.06
• LOG S: -1.09
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7