(2S,4S)-4-cyclopentaneamido-N,N-diethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 788156
• 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)N(CC)CC)C[C@H](NC(=O)C2CCCC2)C1)Cc1nc[nH]c1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1nc[nH]c1)NC(=O)C1CCCC1)CC
• InChI: InChI=1S/C19H31N5O2/c1-3-23(4-2)19(26)17-9-15(22-18(25)14-7-5-6-8-14)11-24(17)12-16-10-20-13-21-16/h10,13-15,17H,3-9,11-12H2,1-2H3,(H,20,21)(H,22,25)/t15-,17-/m0/s1
• InChIKey: AZDSFDPEEPRWOP-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclopentaneamido-N,N-diethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclopentaneamido-N,N-diethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclopentylcarbonyl)amino]-N,N-diethyl-1-(1H-imidazol-4-ylmethyl)-L-prolinamide

理论计算性质

JChem

• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.907426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23835297
• LogD (pH = 7.4): 0.52462137
• Log P: 0.5606077
• 摩尔折射率: 100.5374 cm^3
• 极化性: 39.102894 Å^3

Provided by Chembridge

• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.99