3-[(dimethylamino)methyl]-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 697859
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: C1(CN(Cc2cc(c(cc2)OC)COC)CC1)(CN(C)C)O
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C17H28N2O3/c1-18(2)12-17(20)7-8-19(13-17)10-14-5-6-16(22-4)15(9-14)11-21-3/h5-6,9,20H,7-8,10-13H2,1-4H3
• InChIKey: YQBUNEOVLGOPMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[4-methoxy-3-(methoxymethyl)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.002669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.822706
• LogD (pH = 7.4): -1.3104435
• Log P: 0.83326113
• 摩尔折射率: 89.3986 cm^3
• 极化性: 34.886585 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.05
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7