(3S,4R)-1-(2-cyclopentylacetyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 594933
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CC1CCCC1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CC1CCCC1
• InChI: InChI=1S/C19H25NO4/c1-24-15-8-4-7-14(10-15)16-11-20(12-17(16)19(22)23)18(21)9-13-5-2-3-6-13/h4,7-8,10,13,16-17H,2-3,5-6,9,11-12H2,1H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: TYUBGXKSSXVQOJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-cyclopentylacetyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-cyclopentylacetyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(cyclopentylacetyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3501034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.222347
• LogD (pH = 7.4): -0.5258065
• Log P: 2.4001539
• 摩尔折射率: 90.0923 cm^3
• 极化性: 35.219448 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.32
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5