(3S,4R)-1-[2-methyl-2-(morpholin-4-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 728919
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)C(N2CCOCC2)(C)C)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)C(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H28N2O4/c1-14-6-4-5-7-15(14)16-12-21(13-17(16)18(23)24)19(25)20(2,3)22-8-10-26-11-9-22/h4-7,16-17H,8-13H2,1-3H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: YORUOOLTSHJFLN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-methyl-2-(morpholin-4-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-methyl-2-(morpholin-4-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2-methyl-2-morpholin-4-ylpropanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2407675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.158013
• LogD (pH = 7.4): -1.0879977
• Log P: -0.16062741
• 摩尔折射率: 99.2047 cm^3
• 极化性: 38.52654 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.8
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4