(3S,4S)-4-cyclopropyl-1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 840488
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1cc(c(cc1)OC)COCC)C(=O)O
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C19H27NO4/c1-3-24-12-15-8-13(4-7-18(15)23-2)9-20-10-16(14-5-6-14)17(11-20)19(21)22/h4,7-8,14,16-17H,3,5-6,9-12H2,1-2H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: JHQFKONMHIPCDE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[3-(ethoxymethyl)-4-methoxybenzyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1765573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32535475
• LogD (pH = 7.4): -0.32613268
• Log P: -0.32425606
• 摩尔折射率: 92.8255 cm^3
• 极化性: 36.211727 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.79
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8