2-[(2S,4S)-2-(diethylcarbamoyl)-4-(1-methyl-1H-pyrazole-5-amido)pyrrolidin-1-yl]acetic acid

• ChemBase编号: 650708
• 分子式: C16H25N5O4
• 平均质量: 351.4008
• 单一同位素质量: 351.19065431
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(CC(=O)O)C2)C(=O)N(CC)CC)n(ncc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1CC(=O)O)NC(=O)c1ccnn1C)CC
• InChI: InChI=1S/C16H25N5O4/c1-4-20(5-2)16(25)13-8-11(9-21(13)10-14(22)23)18-15(24)12-6-7-17-19(12)3/h6-7,11,13H,4-5,8-10H2,1-3H3,(H,18,24)(H,22,23)/t11-,13-/m0/s1
• InChIKey: CSKLWUJIEPRPCW-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,4S)-2-(diethylcarbamoyl)-4-(1-methyl-1H-pyrazole-5-amido)pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(2S,4S)-2-(diethylcarbamoyl)-4-(2-methylpyrazole-3-amido)pyrrolidin-1-yl]acetic acid
• 别名: ((2S,4S)-2-[(diethylamino)carbonyl]-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}pyrrolidin-1-yl)acetic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 2.869722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2057807
• LogD (pH = 7.4): -4.3670273
• Log P: -3.0515442
• 摩尔折射率: 102.427 cm^3
• 极化性: 34.631992 Å^3
• 极化表面积: 107.77 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: 6
• 质子供体: 2
• Log P: -1.35
• LOG S: -3.99
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 7