2-(5-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 619896
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(oc(cc1)CN1C[C@H](N2CCN(CC2)C)[C@H](C1)O)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C21H26N4O2/c1-23-8-10-25(11-9-23)19-14-24(15-20(19)26)13-17-6-7-21(27-17)18-5-3-2-4-16(18)12-22/h2-7,19-20,26H,8-11,13-15H2,1H3/t19-,20-/m0/s1
• InChIKey: FDVUAGHGGXMIJQ-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[(3S*,4S*)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 14.184702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2854342
• LogD (pH = 7.4): 0.023845106
• Log P: 1.5218831
• 摩尔折射率: 105.4598 cm^3
• 极化性: 42.148952 Å^3
• 极化表面积: 66.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -1.04
• 极化表面积: 66.88 Å^2
• 可自由旋转的化学键: 4