(2S,4S)-4-(4-ethenylbenzamido)-N-ethyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 421855
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccc(C=C)cc2)C1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)c1ccc(cc1)C=C
• InChI: InChI=1S/C22H26N4O2/c1-3-16-7-9-18(10-8-16)21(27)25-19-12-20(22(28)24-4-2)26(15-19)14-17-6-5-11-23-13-17/h3,5-11,13,19-20H,1,4,12,14-15H2,2H3,(H,24,28)(H,25,27)/t19-,20-/m0/s1
• InChIKey: VQLLHSXVOICYAM-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-ethenylbenzamido)-N-ethyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(4-ethenylbenzamido)-N-ethyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(pyridin-3-ylmethyl)-4-[(4-vinylbenzoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.795693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93672633
• LogD (pH = 7.4): 1.6943858
• Log P: 1.7213923
• 摩尔折射率: 110.0582 cm^3
• 极化性: 42.10502 Å^3
• 极化表面积: 74.33 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: 0.53
• LOG S: -1.11
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7