(2S,4S)-4-{2-[(cyclopropylmethyl)sulfanyl]acetamido}-N-ethyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 555347
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSCC1CC1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)CSCC1CC1
• InChI: InChI=1S/C19H28N4O2S/c1-2-21-19(25)17-8-16(22-18(24)13-26-12-14-5-6-14)11-23(17)10-15-4-3-7-20-9-15/h3-4,7,9,14,16-17H,2,5-6,8,10-13H2,1H3,(H,21,25)(H,22,24)/t16-,17-/m0/s1
• InChIKey: WWBSTCXPYDKCEH-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{2-[(cyclopropylmethyl)sulfanyl]acetamido}-N-ethyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{2-[(cyclopropylmethyl)sulfanyl]acetamido}-N-ethyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-({[(cyclopropylmethyl)thio]acetyl}amino)-N-ethyl-1-(pyridin-3-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.945758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22415802
• LogD (pH = 7.4): 0.4025941
• Log P: 0.42088977
• 摩尔折射率: 104.1728 cm^3
• 极化性: 40.763706 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -1.89
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 9