[(3R,4R)-1-(5-methylthiophene-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 822668
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: N1(C(=O)c2sc(cc2)C)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C16H24N2O2S/c1-12-4-5-15(21-12)16(20)18-9-13(14(10-18)11-19)8-17-6-2-3-7-17/h4-5,13-14,19H,2-3,6-11H2,1H3/t13-,14-/m1/s1
• InChIKey: ISZRSYCYJNUGAA-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-methylthiophene-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-methylthiophene-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(5-methyl-2-thienyl)carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0591798
• LogD (pH = 7.4): -0.67997
• Log P: 1.2900238
• 摩尔折射率: 86.2878 cm^3
• 极化性: 32.710144 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.19
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4