(2S,4S)-4-cyclopentaneamido-N-ethyl-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 616531
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)c2cnccc2)[C@H](C(=O)NCC)C[C@H](NC(=O)C2CCCC2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccnc1)NC(=O)C1CCCC1
• InChI: InChI=1S/C19H26N4O3/c1-2-21-18(25)16-10-15(22-17(24)13-6-3-4-7-13)12-23(16)19(26)14-8-5-9-20-11-14/h5,8-9,11,13,15-16H,2-4,6-7,10,12H2,1H3,(H,21,25)(H,22,24)/t15-,16-/m0/s1
• InChIKey: NHNBCHJFHZLCFO-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclopentaneamido-N-ethyl-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclopentaneamido-N-ethyl-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclopentylcarbonyl)amino]-N-ethyl-1-(pyridin-3-ylcarbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.835046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15116778
• LogD (pH = 7.4): 0.1559832
• Log P: 0.15604503
• 摩尔折射率: 96.6317 cm^3
• 极化性: 37.20193 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.27
• LOG S: -2.04
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5