(2S,4S)-N-ethyl-4-[2-(pyridin-2-yl)acetamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 502011
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1ncccc1)Cc1cscc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cscc1)NC(=O)Cc1ccccn1
• InChI: InChI=1S/C19H24N4O2S/c1-2-20-19(25)17-9-16(12-23(17)11-14-6-8-26-13-14)22-18(24)10-15-5-3-4-7-21-15/h3-8,13,16-17H,2,9-12H2,1H3,(H,20,25)(H,22,24)/t16-,17-/m0/s1
• InChIKey: RVGFAOQNASBFBR-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.854109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.01600912
• LogD (pH = 7.4): 1.0676626
• Log P: 1.1311479
• 摩尔折射率: 101.1571 cm^3
• 极化性: 39.313725 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: -0.36
• LOG S: -1.62
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7