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

• ChemBase编号: 558410
• 分子式: C18H29F2N3O
• 平均质量: 341.4391664
• 单一同位素质量: 341.227869
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCN(C)C)C)Cc1cc(c(cc1)F)F
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H29F2N3O/c1-21(2)6-7-22(3)10-15-11-23(12-16(15)13-24)9-14-4-5-17(19)18(20)8-14/h4-5,8,15-16,24H,6-7,9-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: QFONQACXGHMXLP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(3,4-difluorobenzyl)-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): -4.4805307
• LogD (pH = 7.4): -1.4137722
• Log P: 1.2729368
• 摩尔折射率: 94.9234 cm^3
• 极化性: 36.211388 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: 1.13
• LOG S: -1.65
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8