(3S,4R)-1-(1,4-dithiepan-6-yl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 816908
• 分子式: C16H21NO2S2
• 平均质量: 323.47344
• 单一同位素质量: 323.10137092
• SMILES: [C@@H]1([C@@H](CN(C1)C1CSCCSC1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C1CSCCSC1
• InChI: InChI=1S/C16H21NO2S2/c18-16(19)15-9-17(13-10-20-6-7-21-11-13)8-14(15)12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,18,19)/t14-,15+/m0/s1
• InChIKey: AMQQVHMRIKMQDO-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6228435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30809546
• LogD (pH = 7.4): -0.30453384
• Log P: -0.30393794
• 摩尔折射率: 90.541 cm^3
• 极化性: 35.44496 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: 2.61
• LOG S: -5.86
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3