(2S,4R)-4-amino-N-methyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 486544
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C13H23N5O/c1-3-5-17-6-4-16-12(17)9-18-8-10(14)7-11(18)13(19)15-2/h4,6,10-11H,3,5,7-9,14H2,1-2H3,(H,15,19)/t10-,11+/m1/s1
• InChIKey: RRSQGVABKAKLIY-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[(1-propylimidazol-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-methyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.6724205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2840776
• LogD (pH = 7.4): -2.723346
• Log P: -0.76976347
• 摩尔折射率: 74.117 cm^3
• 极化性: 29.01133 Å^3
• 极化表面积: 76.18 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: 2
• Log P: -0.56
• LOG S: -1.96
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5