(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 614527
• 分子式: C18H23NO6
• 平均质量: 349.37832
• 单一同位素质量: 349.15253746
• SMILES: N1(C(=O)C2(COC2)C)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1(C)COC1
• InChI: InChI=1S/C18H23NO6/c1-18(9-25-10-18)17(22)19-7-12(13(8-19)16(20)21)11-5-4-6-14(23-2)15(11)24-3/h4-6,12-13H,7-10H2,1-3H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: PIAOEXRZTFPDSR-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[(3-methyloxetan-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0034146
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.72155887
• LogD (pH = 7.4): -2.3724632
• Log P: 0.7846452
• 摩尔折射率: 89.1209 cm^3
• 极化性: 34.82014 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.5
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 5