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

• ChemBase编号: 830975
• 分子式: C20H32N2O2S
• 平均质量: 364.54528
• 单一同位素质量: 364.21844927
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C20H32N2O2S/c1-2-7-19-10-16(15-25-19)20(24)22-12-17(18(13-22)14-23)11-21-8-5-3-4-6-9-21/h10,15,17-18,23H,2-9,11-14H2,1H3/t17-,18-/m1/s1
• InChIKey: PRUZTRVQYAGPAP-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(5-propyl-3-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): -0.4942487
• LogD (pH = 7.4): 0.6136463
• Log P: 2.935859
• 摩尔折射率: 104.8307 cm^3
• 极化性: 40.0568 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6