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

• ChemBase编号: 507727
• 分子式: C19H30N2O2S2
• 平均质量: 382.5837
• 单一同位素质量: 382.17487021
• SMILES: N1(C(=O)c2sc(cc2)SCC)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C19H30N2O2S2/c1-2-24-18-8-7-17(25-18)19(23)21-12-15(16(13-21)14-22)11-20-9-5-3-4-6-10-20/h7-8,15-16,22H,2-6,9-14H2,1H3/t15-,16-/m1/s1
• InChIKey: LMWJXWXPXGQMPF-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-(azepan-1-ylmethyl)-1-{[5-(ethylthio)-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): -0.84382564
• LogD (pH = 7.4): 0.29242134
• Log P: 2.5805433
• 摩尔折射率: 107.1501 cm^3
• 极化性: 41.367653 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: 2.94
• LOG S: -4.5
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6