[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{[5-(hydroxymethyl)furan-2-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 636100
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1oc(cc1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1ccc(o1)CO
• InChI: InChI=1S/C18H31N3O3/c1-2-19-5-7-20(8-6-19)9-15-10-21(11-16(15)13-22)12-17-3-4-18(14-23)24-17/h3-4,15-16,22-23H,2,5-14H2,1H3/t15-,16-/m1/s1
• InChIKey: VVDKLMXAMFJITH-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{[5-(hydroxymethyl)furan-2-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{[5-(hydroxymethyl)furan-2-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{[5-(hydroxymethyl)-2-furyl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.717286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.3974824
• LogD (pH = 7.4): -3.0233707
• Log P: -0.614286
• 摩尔折射率: 96.3545 cm^3
• 极化性: 37.32989 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.45
• LOG S: 0.47
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 7