(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 491002
• 分子式: C17H21NO4S2
• 平均质量: 367.48294
• 单一同位素质量: 367.09120016
• SMILES: [C@@H]1([C@@H](CN(C1)C1CSCCSC1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)C1CSCCSC1
• InChI: InChI=1S/C17H21NO4S2/c19-17(20)14-7-18(12-8-23-3-4-24-9-12)6-13(14)11-1-2-15-16(5-11)22-10-21-15/h1-2,5,12-14H,3-4,6-10H2,(H,19,20)/t13-,14+/m0/s1
• InChIKey: CNYIYHHVOSJEHY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1039097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68162954
• LogD (pH = 7.4): -0.6837044
• Log P: -0.68073887
• 摩尔折射率: 96.3079 cm^3
• 极化性: 37.937286 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -6.06
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3