(2S,4S)-N-ethyl-4-[2-(2-methyl-1H-imidazol-1-yl)acetamido]-1-(pent-2-yn-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 316880
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cn1c(ncc1)C)CC#CCC
• Canonical SMILES: CCC#CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)Cn1ccnc1C
• InChI: InChI=1S/C18H27N5O2/c1-4-6-7-9-23-12-15(11-16(23)18(25)19-5-2)21-17(24)13-22-10-8-20-14(22)3/h8,10,15-16H,4-5,9,11-13H2,1-3H3,(H,19,25)(H,21,24)/t15-,16-/m0/s1
• InChIKey: MUMFFWNNEIXVMF-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(2-methyl-1H-imidazol-1-yl)acetamido]-1-(pent-2-yn-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(2-methylimidazol-1-yl)acetamido]-1-(pent-2-yn-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(2-methyl-1H-imidazol-1-yl)acetyl]amino}-1-pent-2-yn-1-yl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.922474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6964507
• LogD (pH = 7.4): -0.20598158
• Log P: 0.035642546
• 摩尔折射率: 96.7188 cm^3
• 极化性: 36.82146 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.79
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8