(3S,4R)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 515029
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1nc(cc1C)C)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C20H25N3O4/c1-13-9-14(2)23(21-13)8-7-19(24)22-11-17(18(12-22)20(25)26)15-5-4-6-16(10-15)27-3/h4-6,9-10,17-18H,7-8,11-12H2,1-3H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: LXNPOSKZYSGDSM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: 2.31
• LOG S: -3.88
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 111.7589 cm^3
• 极化性: 38.527557 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.9800048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42902723
• LogD (pH = 7.4): -2.0181296
• Log P: 0.75283414