4-{5-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 774026
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C21H31N3O4/c1-21(2,27)7-6-18-4-5-19(28-18)20(26)24-13-16(17(14-24)15-25)12-23-10-8-22(3)9-11-23/h4-5,16-17,25,27H,8-15H2,1-3H3/t16-,17-/m1/s1
• InChIKey: SJOGLCLNBJUOEH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{5-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• 别名: 4-[5-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl}carbonyl)-2-furyl]-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.577551
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2890558
• LogD (pH = 7.4): -1.5307833
• Log P: -0.4435026
• 摩尔折射率: 106.6239 cm^3
• 极化性: 41.254997 Å^3
• 极化表面积: 80.39 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: 6
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.92
• 极化表面积: 80.39 Å^2
• 可自由旋转的化学键: 6