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

• ChemBase编号: 678286
• 分子式: C17H23NO2S2
• 平均质量: 337.50002
• 单一同位素质量: 337.11702098
• SMILES: [C@@H]1([C@@H](CN(C1)C1CSCCSC1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C1CSCCSC1
• InChI: InChI=1S/C17H23NO2S2/c1-12-4-2-3-5-14(12)15-8-18(9-16(15)17(19)20)13-10-21-6-7-22-11-13/h2-5,13,15-16H,6-11H2,1H3,(H,19,20)/t15-,16+/m0/s1
• InChIKey: WXOAZXWCUCJIFH-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6921873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20449692
• LogD (pH = 7.4): 0.2090502
• Log P: 0.20951635
• 摩尔折射率: 95.5822 cm^3
• 极化性: 37.20932 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -6.35
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3