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

• ChemBase编号: 757259
• 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)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)C1CSCCSC1
• InChI: InChI=1S/C15H20N2O2S2/c18-15(19)14-8-17(12-9-20-4-5-21-10-12)7-13(14)11-2-1-3-16-6-11/h1-3,6,12-14H,4-5,7-10H2,(H,18,19)/t13-,14+/m0/s1
• InChIKey: CHAWMDXZWROQFX-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0988214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5276048
• LogD (pH = 7.4): -1.523966
• Log P: -1.522271
• 摩尔折射率: 88.3841 cm^3
• 极化性: 34.552364 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