3-[(dimethylamino)methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidin-3-ol

• ChemBase编号: 824575
• 分子式: C17H28N2O
• 平均质量: 276.41702
• 单一同位素质量: 276.22016353
• SMILES: c1(c(cc(cc1C)C)C)CN1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1c(C)cc(cc1C)C)C
• InChI: InChI=1S/C17H28N2O/c1-13-8-14(2)16(15(3)9-13)10-19-7-6-17(20,12-19)11-18(4)5/h8-9,20H,6-7,10-12H2,1-5H3
• InChIKey: XQHPMFYNTZWWPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(mesitylmethyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.003221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6928806
• LogD (pH = 7.4): -0.09919564
• Log P: 2.6554198
• 摩尔折射率: 86.4919 cm^3
• 极化性: 33.32129 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.29
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4