(3S,4R)-4-(3-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 852749
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1sc(cc1)C)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(s1)C
• InChI: InChI=1S/C18H21NO3S/c1-12-6-7-15(23-12)9-19-10-16(17(11-19)18(20)21)13-4-3-5-14(8-13)22-2/h3-8,16-17H,9-11H2,1-2H3,(H,20,21)/t16-,17+/m0/s1
• InChIKey: MCBULTJAAXVDMS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-[(5-methyl-2-thienyl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9298887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85955226
• LogD (pH = 7.4): 0.8678536
• Log P: 0.86836046
• 摩尔折射率: 91.2036 cm^3
• 极化性: 35.21334 Å^3
• 极化表面积: 49.77 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: 3.11
• LOG S: -6.34
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5