(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 447365
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)Cc1cn(nc1)CC)C(=O)O
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]([C@@H](C1)c1cccc(c1OC)OC)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-4-22-10-13(8-20-22)9-21-11-15(16(12-21)19(23)24)14-6-5-7-17(25-2)18(14)26-3/h5-8,10,15-16H,4,9,11-12H2,1-3H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: BQFDZRVYBQHYEB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9892344
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0632147
• LogD (pH = 7.4): -1.0795835
• Log P: -1.0629473
• 摩尔折射率: 109.3726 cm^3
• 极化性: 37.744827 Å^3
• 极化表面积: 76.82 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: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -4.98
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7