[(3R,4S)-1-[(6-methoxynaphthalen-2-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 783249
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C23H33N3O2/c1-24-7-9-25(10-8-24)14-21-15-26(16-22(21)17-27)13-18-3-4-20-12-23(28-2)6-5-19(20)11-18/h3-6,11-12,21-22,27H,7-10,13-17H2,1-2H3/t21-,22-/m1/s1
• InChIKey: FHEMLFGGZGJOSP-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(6-methoxynaphthalen-2-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(6-methoxynaphthalen-2-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-[(6-methoxy-2-naphthyl)methyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.27845
• LogD (pH = 7.4): -1.3205408
• Log P: 1.6478136
• 摩尔折射率: 115.435 cm^3
• 极化性: 46.239857 Å^3
• 极化表面积: 39.18 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: 1.19
• LOG S: -2.0
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6