(2S,4S)-4-amino-N-[3-(1H-imidazol-1-yl)propyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 625502
• 分子式: C12H21N5O
• 平均质量: 251.32804
• 单一同位素质量: 251.17461032
• SMILES: N1([C@H](C(=O)NCCCn2cncc2)C[C@@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCCCn1cncc1)C
• InChI: InChI=1S/C12H21N5O/c1-16-8-10(13)7-11(16)12(18)15-3-2-5-17-6-4-14-9-17/h4,6,9-11H,2-3,5,7-8,13H2,1H3,(H,15,18)/t10-,11-/m0/s1
• InChIKey: MJDCPXAJVVXCCE-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-[3-(1H-imidazol-1-yl)propyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-[3-(imidazol-1-yl)propyl]-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-[3-(1H-imidazol-1-yl)propyl]-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.521527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.3428555
• LogD (pH = 7.4): -3.6018345
• Log P: -1.5850527
• 摩尔折射率: 69.8592 cm^3
• 极化性: 27.254045 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: -1.76
• LOG S: -0.84
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5