(2S,4S)-4-cyclopentaneamido-N-ethyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 781486
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)C2CCCC2)C1)Cc1cn(nc1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cnn(c1)CC)NC(=O)C1CCCC1
• InChI: InChI=1S/C19H31N5O2/c1-3-20-19(26)17-9-16(22-18(25)15-7-5-6-8-15)13-23(17)11-14-10-21-24(4-2)12-14/h10,12,15-17H,3-9,11,13H2,1-2H3,(H,20,26)(H,22,25)/t16-,17-/m0/s1
• InChIKey: VLOSURJAWBBJRA-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclopentaneamido-N-ethyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclopentaneamido-N-ethyl-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclopentylcarbonyl)amino]-N-ethyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.199575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1138916
• LogD (pH = 7.4): 0.7810847
• Log P: 0.8017898
• 摩尔折射率: 112.1115 cm^3
• 极化性: 39.016403 Å^3
• 极化表面积: 79.26 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: -0.16
• LOG S: -3.01
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7