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

• ChemBase编号: 491679
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C18H28N2O2S/c1-2-17-8-14(13-23-17)18(22)20-10-15(16(11-20)12-21)9-19-6-4-3-5-7-19/h8,13,15-16,21H,2-7,9-12H2,1H3/t15-,16-/m1/s1
• InChIKey: BXESONVKTMHZFJ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-ethylthiophene-3-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-ethylthiophene-3-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(5-ethyl-3-thienyl)carbonyl]-4-(piperidin-1-ylmethyl)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): -1.2700366
• LogD (pH = 7.4): 0.17411959
• Log P: 2.0467217
• 摩尔折射率: 95.6287 cm^3
• 极化性: 36.379147 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.16
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5