(2S,4S)-4-amino-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 548380
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: c1(CN2[C@H](C(=O)NC(C)C)C[C@@H](C2)N)c([nH]nc1C)C
• Canonical SMILES: N[C@H]1C[C@H](N(C1)Cc1c(C)n[nH]c1C)C(=O)NC(C)C
• InChI: InChI=1S/C14H25N5O/c1-8(2)16-14(20)13-5-11(15)6-19(13)7-12-9(3)17-18-10(12)4/h8,11,13H,5-7,15H2,1-4H3,(H,16,20)(H,17,18)/t11-,13-/m0/s1
• InChIKey: IUPSRAWRGYNXJE-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.901224
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.5415242
• LogD (pH = 7.4): -2.3611298
• Log P: -0.41896784
• 摩尔折射率: 80.2619 cm^3
• 极化性: 30.765902 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.09
• LOG S: -2.47
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4