3-[(dimethylamino)methyl]-1-{[4-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 712429
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(oc(cc1)C)c1ccc(CN2CC(CC2)(CN(C)C)O)cc1
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1ccc(cc1)c1ccc(o1)C)C
• InChI: InChI=1S/C19H26N2O2/c1-15-4-9-18(23-15)17-7-5-16(6-8-17)12-21-11-10-19(22,14-21)13-20(2)3/h4-9,22H,10-14H2,1-3H3
• InChIKey: WCVNBWKXCNQMIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[4-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{[4-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[4-(5-methyl-2-furyl)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.002821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0831285
• LogD (pH = 7.4): -0.3957658
• Log P: 2.022189
• 摩尔折射率: 94.0451 cm^3
• 极化性: 37.61893 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: 2.58
• LOG S: -2.69
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5