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

• ChemBase编号: 771888
• 分子式: C18H26ClF2N3O
• 平均质量: 373.8683464
• 单一同位素质量: 373.17324659
• SMILES: N1(Cc2c(c(c(cc2)F)Cl)F)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C18H26ClF2N3O/c1-22-4-6-23(7-5-22)9-14-10-24(11-15(14)12-25)8-13-2-3-16(20)17(19)18(13)21/h2-3,14-15,25H,4-12H2,1H3/t14-,15-/m1/s1
• InChIKey: OIENNEJQXMFULZ-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6672134
• LogD (pH = 7.4): 0.33004898
• Log P: 1.7054566
• 摩尔折射率: 97.7592 cm^3
• 极化性: 37.45697 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: 0.99
• LOG S: -1.76
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5