[(3R,4S)-1-{[3-(furan-2-yl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 562698
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cc(c2occc2)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C22H31N3O2/c1-23-7-9-24(10-8-23)14-20-15-25(16-21(20)17-26)13-18-4-2-5-19(12-18)22-6-3-11-27-22/h2-6,11-12,20-21,26H,7-10,13-17H2,1H3/t20-,21-/m1/s1
• InChIKey: STFQSQVAWSZTBU-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3310747
• LogD (pH = 7.4): -1.2240001
• Log P: 1.52348
• 摩尔折射率: 110.0487 cm^3
• 极化性: 44.02064 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: 1.11
• LOG S: -1.83
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 6