(2S,4S)-1-(2,5-dimethylfuran-3-carbonyl)-N,N-diethyl-4-(3-hydroxypropanamido)pyrrolidine-2-carboxamide

• ChemBase编号: 591370
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@@H](C2)NC(=O)CCO)c(oc(c1)C)C
• Canonical SMILES: OCCC(=O)N[C@H]1C[C@H](N(C1)C(=O)c1cc(oc1C)C)C(=O)N(CC)CC
• InChI: InChI=1S/C19H29N3O5/c1-5-21(6-2)19(26)16-10-14(20-17(24)7-8-23)11-22(16)18(25)15-9-12(3)27-13(15)4/h9,14,16,23H,5-8,10-11H2,1-4H3,(H,20,24)/t14-,16-/m0/s1
• InChIKey: XJVDESQKLAKSHL-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(2,5-dimethylfuran-3-carbonyl)-N,N-diethyl-4-(3-hydroxypropanamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(2,5-dimethylfuran-3-carbonyl)-N,N-diethyl-4-(3-hydroxypropanamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2,5-dimethyl-3-furoyl)-N,N-diethyl-4-[(3-hydroxypropanoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.053262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.75559926
• LogD (pH = 7.4): -0.7555992
• Log P: -0.7555992
• 摩尔折射率: 101.0471 cm^3
• 极化性: 38.069504 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: -0.99
• LOG S: -2.43
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 7