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

• ChemBase编号: 556512
• 分子式: C18H29N3O2S2
• 平均质量: 383.57176
• 单一同位素质量: 383.17011918
• SMILES: N1(C(=O)c2sc(cc2)SCC)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C18H29N3O2S2/c1-3-24-17-5-4-16(25-17)18(23)21-11-14(15(12-21)13-22)10-20-8-6-19(2)7-9-20/h4-5,14-15,22H,3,6-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: VUWMDUUIXCAEBQ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-{[5-(ethylthio)-2-thienyl]carbonyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7210885
• LogD (pH = 7.4): 0.035724428
• Log P: 1.1327282
• 摩尔折射率: 106.4572 cm^3
• 极化性: 41.058132 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.37
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6