methyl (2S)-1-(2-{[(2-methoxyphenyl)methyl]carbamoyl}ethyl)pyrrolidine-2-carboxylate

• ChemBase编号: 423174
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1([C@H](C(=O)OC)CCC1)CCC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1CCC(=O)NCc1ccccc1OC
• InChI: InChI=1S/C17H24N2O4/c1-22-15-8-4-3-6-13(15)12-18-16(20)9-11-19-10-5-7-14(19)17(21)23-2/h3-4,6,8,14H,5,7,9-12H2,1-2H3,(H,18,20)/t14-/m0/s1
• InChIKey: MTCJGAVBOFUFQD-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(2-{[(2-methoxyphenyl)methyl]carbamoyl}ethyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(2-{[(2-methoxyphenyl)methyl]carbamoyl}ethyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S)-1-{3-[(2-methoxybenzyl)amino]-3-oxopropyl}pyrrolidine-2-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.425123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6792286
• LogD (pH = 7.4): 0.87132543
• Log P: 1.1303319
• 摩尔折射率: 86.7068 cm^3
• 极化性: 34.044346 Å^3
• 极化表面积: 67.87 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.22
• 极化表面积: 67.87 Å^2