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

• ChemBase编号: 754114
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H29N5O/c1-10(2)18-15(22)13-6-11(17)8-21(13)9-12-7-14(20-19-12)16(3,4)5/h7,10-11,13H,6,8-9,17H2,1-5H3,(H,18,22)(H,19,20)/t11-,13+/m1/s1
• InChIKey: YKULQFIVOJBWML-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904437
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1847932
• LogD (pH = 7.4): -1.1400759
• Log P: 0.79662997
• 摩尔折射率: 88.5419 cm^3
• 极化性: 34.525726 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.35
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5