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

• ChemBase编号: 817292
• 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)Cc1nn(cc1)CC)C(=O)O
• Canonical SMILES: CCn1ccc(n1)CN1C[C@H]([C@@H](C1)c1cccc(c1OC)OC)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-4-22-9-8-13(20-22)10-21-11-15(16(12-21)19(23)24)14-6-5-7-17(25-2)18(14)26-3/h5-9,15-16H,4,10-12H2,1-3H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: QTHSLHUJMFZUJP-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-3-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(1-ethylpyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9885514
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9739793
• LogD (pH = 7.4): -1.0643977
• Log P: -0.9754457
• 摩尔折射率: 108.8504 cm^3
• 极化性: 37.745712 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