(2S,4S)-4-amino-1-methyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 395731
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C16H21N5O2/c1-21-9-10(17)8-13(21)16(23)18-7-6-14-19-12-5-3-2-4-11(12)15(22)20-14/h2-5,10,13H,6-9,17H2,1H3,(H,18,23)(H,19,20,22)/t10-,13-/m0/s1
• InChIKey: VRXCGSKDDMPYLL-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-methyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-methyl-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-methyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.010846
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.0818605
• LogD (pH = 7.4): -2.7746632
• Log P: -1.2149694
• 摩尔折射率: 88.5835 cm^3
• 极化性: 33.259842 Å^3
• 极化表面积: 99.82 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: 3
• Log P: -1.06
• LOG S: -1.91
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4