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

• ChemBase编号: 696675
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cocc2)C1)Cc1n(ccn1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccn1CC)NC(=O)c1cocc1
• InChI: InChI=1S/C18H25N5O3/c1-3-19-18(25)15-9-14(21-17(24)13-5-8-26-12-13)10-23(15)11-16-20-6-7-22(16)4-2/h5-8,12,14-15H,3-4,9-11H2,1-2H3,(H,19,25)(H,21,24)/t14-,15-/m0/s1
• InChIKey: KNPZYINCFPEVDV-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.062072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6955335
• LogD (pH = 7.4): -0.14067493
• Log P: -0.122211345
• 摩尔折射率: 96.9693 cm^3
• 极化性: 36.828484 Å^3
• 极化表面积: 92.4 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: 0.12
• LOG S: -3.23
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 7