[(3R,4R)-1-({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 782965
• 分子式: C19H25ClN2O2S
• 平均质量: 380.932
• 单一同位素质量: 380.13252673
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1oc(cc1)Sc1ccc(Cl)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccc(o1)Sc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O2S/c1-21(2)9-14-10-22(11-15(14)13-23)12-17-5-8-19(24-17)25-18-6-3-16(20)4-7-18/h3-8,14-15,23H,9-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: CUYVOZBJJVCIRQ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-({5-[(4-chlorophenyl)thio]-2-furyl}methyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7871445
• LogD (pH = 7.4): 0.5865572
• Log P: 2.9112203
• 摩尔折射率: 105.6046 cm^3
• 极化性: 41.213627 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.88
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 7