methyl (2S)-1-(2-{1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl}acetyl)pyrrolidine-2-carboxylate

• ChemBase编号: 316368
• 分子式: C23H31N3O5
• 平均质量: 429.50934
• 单一同位素质量: 429.22637111
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1[C@H](C(=O)OC)CCC1)c1c(C)cccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1ccccc1C
• InChI: InChI=1S/C23H31N3O5/c1-16-8-5-6-9-17(16)23(15-20(28)26(22(23)30)13-12-24(2)3)14-19(27)25-11-7-10-18(25)21(29)31-4/h5-6,8-9,18H,7,10-15H2,1-4H3/t18-,23?/m0/s1
• InChIKey: FAPYJUOVWONJPI-XNUZUHMRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(2-{1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl}acetyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(2-{1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl}acetyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-{[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 18.588339
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8939316
• LogD (pH = 7.4): -0.14707558
• Log P: 1.0014426
• 摩尔折射率: 115.4309 cm^3
• 极化性: 44.915596 Å^3
• 极化表面积: 87.23 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: 0
• Log P: 2.26
• LOG S: -2.54
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6