(2S,4S)-4-(2-cyanobenzamido)-N-ethyl-1-(pent-2-yn-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 822679
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(C#N)cccc2)C1)CC#CCC
• Canonical SMILES: CCC#CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccccc1C#N
• InChI: InChI=1S/C20H24N4O2/c1-3-5-8-11-24-14-16(12-18(24)20(26)22-4-2)23-19(25)17-10-7-6-9-15(17)13-21/h6-7,9-10,16,18H,3-4,11-12,14H2,1-2H3,(H,22,26)(H,23,25)/t16-,18-/m0/s1
• InChIKey: YAVGIXDVHRFXRU-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(2-cyanobenzamido)-N-ethyl-1-(pent-2-yn-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(2-cyanobenzamido)-N-ethyl-1-(pent-2-yn-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(2-cyanobenzoyl)amino]-N-ethyl-1-pent-2-yn-1-yl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.654867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2390147
• LogD (pH = 7.4): 1.8268553
• Log P: 1.8430675
• 摩尔折射率: 101.3198 cm^3
• 极化性: 38.004044 Å^3
• 极化表面积: 85.23 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: 0.8
• LOG S: -2.72
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 7