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

• ChemBase编号: 382982
• 分子式: C15H20N2O2S2
• 平均质量: 324.4615
• 单一同位素质量: 324.09661989
• SMILES: [C@@H]1([C@@H](CN(C1)C1CSCCSC1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)C1CSCCSC1
• InChI: InChI=1S/C15H20N2O2S2/c18-15(19)13-8-17(11-9-20-5-6-21-10-11)7-12(13)14-3-1-2-4-16-14/h1-4,11-13H,5-10H2,(H,18,19)/t12-,13-/m1/s1
• InChIKey: UINJKBDOVSFICW-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.373421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3157119
• LogD (pH = 7.4): -1.3167942
• Log P: -1.3139237
• 摩尔折射率: 87.9092 cm^3
• 极化性: 34.552963 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -3.29
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3