(2S,4R)-N,N-diethyl-1-(furan-3-carbonyl)-4-(3-hydroxypropanamido)pyrrolidine-2-carboxamide

• ChemBase编号: 355977
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CCO)C(=O)c1cocc1
• Canonical SMILES: OCCC(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1ccoc1)C(=O)N(CC)CC
• InChI: InChI=1S/C17H25N3O5/c1-3-19(4-2)17(24)14-9-13(18-15(22)5-7-21)10-20(14)16(23)12-6-8-25-11-12/h6,8,11,13-14,21H,3-5,7,9-10H2,1-2H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: IBWLBFNUGNKBRC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-(furan-3-carbonyl)-4-(3-hydroxypropanamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-(furan-3-carbonyl)-4-(3-hydroxypropanamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-(3-furoyl)-4-[(3-hydroxypropanoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.907976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1547219
• LogD (pH = 7.4): -1.1547219
• Log P: -1.1547219
• 摩尔折射率: 90.7477 cm^3
• 极化性: 34.55923 Å^3
• 极化表面积: 103.09 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: -1.91
• LOG S: -1.44
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 7