3-[(dimethylamino)methyl]-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 513845
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: C1(CN(Cc2ncc(cc2)CC)CC1)(CN(C)C)O
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C15H25N3O/c1-4-13-5-6-14(16-9-13)10-18-8-7-15(19,12-18)11-17(2)3/h5-6,9,19H,4,7-8,10-12H2,1-3H3
• InChIKey: HBJXTUPMCQVPPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(5-ethyl-2-pyridinyl)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.002536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0513844
• LogD (pH = 7.4): -1.0762452
• Log P: 0.9369452
• 摩尔折射率: 78.3314 cm^3
• 极化性: 30.714575 Å^3
• 极化表面积: 39.6 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: 0.55
• LOG S: 0.58
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5