(2S,4R)-4-amino-1-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 429366
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(C(=O)N2[C@H](C(=O)NC)C[C@H](C2)N)nnn(c1C)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1nnn(c1C)Cc1ccccc1)N
• InChI: InChI=1S/C17H22N6O2/c1-11-15(20-21-23(11)9-12-6-4-3-5-7-12)17(25)22-10-13(18)8-14(22)16(24)19-2/h3-7,13-14H,8-10,18H2,1-2H3,(H,19,24)/t13-,14+/m1/s1
• InChIKey: XNKDXULSHLEILP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(1-benzyl-5-methyl-1,2,3-triazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)carbonyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.986015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0536373
• LogD (pH = 7.4): -1.8515527
• Log P: -0.11400167
• 摩尔折射率: 104.6457 cm^3
• 极化性: 35.31042 Å^3
• 极化表面积: 106.14 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: 5
• 质子供体: 2
• Log P: -2.11
• LOG S: -1.21
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 4