(3S,4S)-4-cyclopropyl-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 773840
• 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(OC(C)C)cc1)CO)C(=O)O
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C19H27NO4/c1-12(2)24-18-6-3-13(7-15(18)11-21)8-20-9-16(14-4-5-14)17(10-20)19(22)23/h3,6-7,12,14,16-17,21H,4-5,8-11H2,1-2H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: DWARMXALUXCSGS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{[3-(hydroxymethyl)-4-isopropoxyphenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[3-(hydroxymethyl)-4-isopropoxybenzyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1740983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5518954
• LogD (pH = 7.4): -0.5527066
• Log P: -0.5508039
• 摩尔折射率: 92.4931 cm^3
• 极化性: 36.139717 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -5.3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7