(2S,4R)-4-amino-N-ethyl-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 496162
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)C(=O)CCn1c(ncc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CCn1ccnc1C)N
• InChI: InChI=1S/C14H23N5O2/c1-3-16-14(21)12-8-11(15)9-19(12)13(20)4-6-18-7-5-17-10(18)2/h5,7,11-12H,3-4,6,8-9,15H2,1-2H3,(H,16,21)/t11-,12+/m1/s1
• InChIKey: OLZCRIGCWYZQPJ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.425897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.780561
• LogD (pH = 7.4): -3.8100157
• Log P: -1.8283788
• 摩尔折射率: 78.5636 cm^3
• 极化性: 30.569511 Å^3
• 极化表面积: 93.25 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: -1.6
• LOG S: -1.28
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5