(2S,4S)-1-cyclopentyl-N-ethyl-4-[4-(1H-imidazol-1-yl)butanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 548000
• 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](C1)NC(=O)CCCn1cncc1)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)CCCn1cncc1
• InChI: InChI=1S/C19H31N5O2/c1-2-21-19(26)17-12-15(13-24(17)16-6-3-4-7-16)22-18(25)8-5-10-23-11-9-20-14-23/h9,11,14-17H,2-8,10,12-13H2,1H3,(H,21,26)(H,22,25)/t15-,17-/m0/s1
• InChIKey: GQRRUBVQDYHHBY-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-cyclopentyl-N-ethyl-4-[4-(1H-imidazol-1-yl)butanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-cyclopentyl-N-ethyl-4-[4-(imidazol-1-yl)butanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-cyclopentyl-N-ethyl-4-{[4-(1H-imidazol-1-yl)butanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.349402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.562252
• LogD (pH = 7.4): -0.35916063
• Log P: 0.28387183
• 摩尔折射率: 100.4637 cm^3
• 极化性: 39.104874 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.04
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8