methyl (2S)-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-2-phenylacetate

• ChemBase编号: 783390
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(ncc(cn1)CN[C@H](C(=O)OC)c1ccccc1)c1cc(ccc1)C
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C21H21N3O2/c1-15-7-6-10-18(11-15)20-23-13-16(14-24-20)12-22-19(21(25)26-2)17-8-4-3-5-9-17/h3-11,13-14,19,22H,12H2,1-2H3/t19-/m0/s1
• InChIKey: XXFLJQCDZSKVKI-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-2-phenylacetate
• 别名: methyl (2S)-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)(phenyl)acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.868788
• LogD (pH = 7.4): 3.931647
• Log P: 3.9325104
• 摩尔折射率: 111.6342 cm^3
• 极化性: 39.84167 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.06
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7