(2S,4R)-N-ethyl-4-[(3E)-hex-3-enamido]-1-(1-methyl-1H-imidazole-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 638400
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)c2n(cnc2)C)[C@H](C(=O)NCC)C[C@H](C1)NC(=O)C/C=C/CC
• Canonical SMILES: CC/C=C/CC(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1cncn1C)C(=O)NCC
• InChI: InChI=1S/C18H27N5O3/c1-4-6-7-8-16(24)21-13-9-14(17(25)20-5-2)23(11-13)18(26)15-10-19-12-22(15)3/h6-7,10,12-14H,4-5,8-9,11H2,1-3H3,(H,20,25)(H,21,24)/b7-6+/t13-,14+/m1/s1
• InChIKey: DFTCCGJFPFALMF-AFJNRPGYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-[(3E)-hex-3-enamido]-1-(1-methyl-1H-imidazole-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-[(3E)-hex-3-enamido]-1-(3-methylimidazole-4-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-[(3E)-hex-3-enoylamino]-1-[(1-methyl-1H-imidazol-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.8913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.70644176
• LogD (pH = 7.4): -0.5994085
• Log P: -0.59768873
• 摩尔折射率: 99.4629 cm^3
• 极化性: 37.18358 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: -1.2
• LOG S: -2.12
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7