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

• ChemBase编号: 435782
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCC2)c(c(sc1)C)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1csc(c1CC)C
• InChI: InChI=1S/C19H30N2O2S/c1-3-17-14(2)24-13-18(17)19(23)21-10-15(16(11-21)12-22)9-20-7-5-4-6-8-20/h13,15-16,22H,3-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: SKYMXKFCGJRRKD-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(4-ethyl-5-methyl-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): -0.75532025
• LogD (pH = 7.4): 0.6911353
• Log P: 2.560143
• 摩尔折射率: 100.7469 cm^3
• 极化性: 38.134495 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: 2.23
• LOG S: -3.66
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5