(2S,4S)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[5-(methoxymethyl)furan-2-amido]pyrrolidine-2-carboxamide

• ChemBase编号: 791222
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2oc(cc2)COC)C1)Cc1ncc[nH]1
• Canonical SMILES: COCc1ccc(o1)C(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1ncc[nH]1
• InChI: InChI=1S/C18H25N5O4/c1-3-19-17(24)14-8-12(9-23(14)10-16-20-6-7-21-16)22-18(25)15-5-4-13(27-15)11-26-2/h4-7,12,14H,3,8-11H2,1-2H3,(H,19,24)(H,20,21)(H,22,25)/t12-,14-/m0/s1
• InChIKey: HRODRUHXVWEHBF-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[5-(methoxymethyl)furan-2-amido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[5-(methoxymethyl)furan-2-amido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-{[5-(methoxymethyl)-2-furoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.595359
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6349826
• LogD (pH = 7.4): -1.0128131
• Log P: -0.98691636
• 摩尔折射率: 98.6461 cm^3
• 极化性: 37.634262 Å^3
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.02
• LOG S: -2.38
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 8