methyl 5-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-5-oxopentanoate

• ChemBase编号: 462177
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C19H26N2O4/c1-13-7-9-15(10-8-13)16-11-21(12-17(16)20-14(2)22)18(23)5-4-6-19(24)25-3/h7-10,16-17H,4-6,11-12H2,1-3H3,(H,20,22)/t16-,17+/m0/s1
• InChIKey: HQBFVZSTCKBQJD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-5-oxopentanoate
• 别名: methyl 5-[(3S*,4R*)-3-(acetylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.51593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9290027
• LogD (pH = 7.4): 0.9290028
• Log P: 0.9290029
• 摩尔折射率: 94.0355 cm^3
• 极化性: 36.662712 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.23
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7