(3S,4R)-4-(2-methoxyphenyl)-1-{2-[methyl(piperidin-4-yl)amino]acetyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 845150
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN(C1CCNCC1)C)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CN(C1CCNCC1)C
• InChI: InChI=1S/C20H29N3O4/c1-22(14-7-9-21-10-8-14)13-19(24)23-11-16(17(12-23)20(25)26)15-5-3-4-6-18(15)27-2/h3-6,14,16-17,21H,7-13H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: SHOYTEXXFFNLMR-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methoxyphenyl)-1-{2-[methyl(piperidin-4-yl)amino]acetyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methoxyphenyl)-1-{2-[methyl(piperidin-4-yl)amino]acetyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methoxyphenyl)-1-(N-methyl-N-piperidin-4-ylglycyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8341568
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5262196
• LogD (pH = 7.4): -2.4597874
• Log P: -2.4155195
• 摩尔折射率: 102.5014 cm^3
• 极化性: 40.114674 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.06
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6