(3S,4R)-1-(1,4-dithiepan-6-yl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 462965
• 分子式: C17H23NO3S2
• 平均质量: 353.49942
• 单一同位素质量: 353.1119356
• SMILES: [C@@H]1([C@@H](CN(C1)C1CSCCSC1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C1CSCCSC1
• InChI: InChI=1S/C17H23NO3S2/c1-21-16-5-3-2-4-13(16)14-8-18(9-15(14)17(19)20)12-10-22-6-7-23-11-12/h2-5,12,14-15H,6-11H2,1H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: RPOQXEFIOIFKTG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1,4-dithiepan-6-yl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1,4-dithiepan-6-yl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1,4-dithiepan-6-yl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4298918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4638724
• LogD (pH = 7.4): -0.46341094
• Log P: -0.46185774
• 摩尔折射率: 97.0042 cm^3
• 极化性: 37.96725 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -6.0
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4