[(3R,4S)-1-(9H-fluoren-2-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 589930
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C25H33N3O/c1-26-8-10-27(11-9-26)15-22-16-28(17-23(22)18-29)14-19-6-7-25-21(12-19)13-20-4-2-3-5-24(20)25/h2-7,12,22-23,29H,8-11,13-18H2,1H3/t22-,23-/m1/s1
• InChIKey: YLOIOPUSVMAOQC-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-(9H-fluoren-2-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-(9H-fluoren-2-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(9H-fluoren-2-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.415965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3446872
• LogD (pH = 7.4): -0.38733163
• Log P: 2.5817816
• 摩尔折射率: 121.337 cm^3
• 极化性: 48.244225 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.85
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5