(2S,4R)-N-ethyl-1-(furan-2-carbonyl)-4-[3-(1H-pyrrol-1-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 570615
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)c2occc2)[C@H](C(=O)NCC)C[C@H](C1)NC(=O)CCn1cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccco1)NC(=O)CCn1cccc1
• InChI: InChI=1S/C19H24N4O4/c1-2-20-18(25)15-12-14(13-23(15)19(26)16-6-5-11-27-16)21-17(24)7-10-22-8-3-4-9-22/h3-6,8-9,11,14-15H,2,7,10,12-13H2,1H3,(H,20,25)(H,21,24)/t14-,15+/m1/s1
• InChIKey: YVRABWCSTTVRAM-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-(furan-2-carbonyl)-4-[3-(1H-pyrrol-1-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-(furan-2-carbonyl)-4-[3-(pyrrol-1-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-(2-furoyl)-4-{[3-(1H-pyrrol-1-yl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.649944
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.019821726
• LogD (pH = 7.4): -0.01982172
• Log P: -0.019821698
• 摩尔折射率: 98.4321 cm^3
• 极化性: 37.510727 Å^3
• 极化表面积: 96.58 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: 4
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.81
• 极化表面积: 96.58 Å^2
• 可自由旋转的化学键: 7