methyl (2S)-3-methyl-2-[(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]butanoate

• ChemBase编号: 119827
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C(=O)(N1Cc2c(CC1)cccc2)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H22N2O3/c1-11(2)14(15(19)21-3)17-16(20)18-9-8-12-6-4-5-7-13(12)10-18/h4-7,11,14H,8-10H2,1-3H3,(H,17,20)/t14-/m0/s1
• InChIKey: GDCXJLSZACPJJZ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-[(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]butanoate
• IUPAC传统名: methyl (2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbutanoate
• 别名: (S)-methyl 3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-2-carboxamido)butanoate

登记号

• PubChem SID: 162107933
• PubChem CID: 17571576

理论计算性质

• Acid pKa: 14.8192005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1516929
• LogD (pH = 7.4): 2.1516929
• Log P: 2.1516929
• 摩尔折射率: 80.0981 cm^3
• 极化性: 31.126652 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds