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

• ChemBase编号: 419973
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1oc(cc1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc(o1)CC
• InChI: InChI=1S/C18H31N3O2/c1-3-17-4-5-18(23-17)13-21-11-15(16(12-21)14-22)10-20-8-6-19(2)7-9-20/h4-5,15-16,22H,3,6-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: MTJMXEOWBIXESN-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.093137
• LogD (pH = 7.4): -1.7986723
• Log P: 0.5983384
• 摩尔折射率: 94.5862 cm^3
• 极化性: 36.63578 Å^3
• 极化表面积: 43.09 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -0.7
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 6