1-{[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 816787
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: c1(oc(cc1)CN1CC(CC1)(CN(C)C)O)c1cc(c(cc1)C)Cl
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1ccc(o1)c1ccc(c(c1)Cl)C)C
• InChI: InChI=1S/C19H25ClN2O2/c1-14-4-5-15(10-17(14)20)18-7-6-16(24-18)11-22-9-8-19(23,13-22)12-21(2)3/h4-7,10,23H,8-9,11-13H2,1-3H3
• InChIKey: UXJKHAABGBXQRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-{[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 1-{[5-(3-chloro-4-methylphenyl)-2-furyl]methyl}-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.002608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0565827
• LogD (pH = 7.4): 0.5897858
• Log P: 2.8600948
• 摩尔折射率: 98.6189 cm^3
• 极化性: 39.44756 Å^3
• 极化表面积: 39.85 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: 3.15
• LOG S: -3.43
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5