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

• ChemBase编号: 860339
• 分子式: C17H25ClN2O2S
• 平均质量: 356.9106
• 单一同位素质量: 356.13252673
• SMILES: N1(C(=O)c2sc(cc2)Cl)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C17H25ClN2O2S/c18-16-6-5-15(23-16)17(22)20-10-13(14(11-20)12-21)9-19-7-3-1-2-4-8-19/h5-6,13-14,21H,1-4,7-12H2/t13-,14-/m1/s1
• InChIKey: AENAEKRLDHEMLV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(5-chlorothiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(5-chlorothiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(5-chloro-2-thienyl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1201257
• LogD (pH = 7.4): 0.020380912
• Log P: 2.303341
• 摩尔折射率: 94.3982 cm^3
• 极化性: 36.585808 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: 2.38
• LOG S: -3.84
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4