ethyl 2-[(5-{[(2S)-2-carbamoylpyrrolidin-1-yl]methyl}pyrimidin-2-yl)amino]acetate

• ChemBase编号: 561774
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: N1([C@H](C(=O)N)CCC1)Cc1cnc(nc1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNc1ncc(cn1)CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C14H21N5O3/c1-2-22-12(20)8-18-14-16-6-10(7-17-14)9-19-5-3-4-11(19)13(15)21/h6-7,11H,2-5,8-9H2,1H3,(H2,15,21)(H,16,17,18)/t11-/m0/s1
• InChIKey: DAVWQNIPANYTIB-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(5-{[(2S)-2-carbamoylpyrrolidin-1-yl]methyl}pyrimidin-2-yl)amino]acetate
• IUPAC传统名: ethyl 2-[(5-{[(2S)-2-carbamoylpyrrolidin-1-yl]methyl}pyrimidin-2-yl)amino]acetate
• 别名: ethyl [(5-{[(2S)-2-(aminocarbonyl)pyrrolidin-1-yl]methyl}pyrimidin-2-yl)amino]acetate

理论计算性质

JChem

• Acid pKa: 15.229442
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6557282
• LogD (pH = 7.4): -0.64284235
• Log P: -0.58782387
• 摩尔折射率: 82.2002 cm^3
• 极化性: 30.921532 Å^3
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.82
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 8