(2S,4R)-4-(furan-3-amido)-N-methyl-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 763740
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2cocc2)C1)C(=O)CCn1c(ncc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCn1ccnc1C)NC(=O)c1ccoc1
• InChI: InChI=1S/C18H23N5O4/c1-12-20-5-7-22(12)6-3-16(24)23-10-14(9-15(23)18(26)19-2)21-17(25)13-4-8-27-11-13/h4-5,7-8,11,14-15H,3,6,9-10H2,1-2H3,(H,19,26)(H,21,25)/t14-,15+/m1/s1
• InChIKey: URCANLXBUAPRNW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(furan-3-amido)-N-methyl-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(furan-3-amido)-N-methyl-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-(3-furoylamino)-N-methyl-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.062067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.38439
• LogD (pH = 7.4): -1.6156346
• Log P: -1.3719202
• 摩尔折射率: 96.4427 cm^3
• 极化性: 36.583633 Å^3
• 极化表面积: 109.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.24
• LOG S: -2.17
• 极化表面积: 109.47 Å^2
• 可自由旋转的化学键: 6