3-[(dimethylamino)methyl]-1-[(6-methylquinolin-5-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 449019
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(c2c(nccc2)ccc1C)CN1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1c(C)ccc2c1cccn2)C
• InChI: InChI=1S/C18H25N3O/c1-14-6-7-17-15(5-4-9-19-17)16(14)11-21-10-8-18(22,13-21)12-20(2)3/h4-7,9,22H,8,10-13H2,1-3H3
• InChIKey: CVYFFPXUWKUWPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[(6-methylquinolin-5-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(6-methylquinolin-5-yl)methyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(6-methyl-5-quinolinyl)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.003215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5619361
• LogD (pH = 7.4): -0.9653201
• Log P: 1.7862318
• 摩尔折射率: 90.3308 cm^3
• 极化性: 36.437588 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.55
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4