[(3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 671014
• 分子式: C18H29ClFN3O
• 平均质量: 357.8937632
• 单一同位素质量: 357.19831846
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCN(C)C)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H29ClFN3O/c1-21(2)6-7-22(3)9-15-11-23(12-16(15)13-24)10-14-4-5-17(20)8-18(14)19/h4-5,8,15-16,24H,6-7,9-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: PARPIICOFNBXCU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2-chloro-4-fluorobenzyl)-4-{[[2-(dimethylamino)ethyl](methyl)amino]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): -3.878544
• LogD (pH = 7.4): -0.83990616
• Log P: 1.7342796
• 摩尔折射率: 99.5118 cm^3
• 极化性: 38.42324 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.93
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8