[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 563148
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C24H35N3O2/c1-3-25-9-11-26(12-10-25)15-22-16-27(17-23(22)18-28)14-20-5-4-6-21(13-20)24-8-7-19(2)29-24/h4-8,13,22-23,28H,3,9-12,14-18H2,1-2H3/t22-,23-/m1/s1
• InChIKey: NCWNMTBOWXMNSB-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(5-methyl-2-furyl)benzyl]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): -4.004356
• LogD (pH = 7.4): -0.90069836
• Log P: 2.0798492
• 摩尔折射率: 119.947 cm^3
• 极化性: 47.632084 Å^3
• 极化表面积: 43.09 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.88
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 7