1-(4-tert-butylbenzoyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 639079
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)c2ccc(C(C)(C)C)cc2)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C18H28N2O2/c1-17(2,3)15-8-6-14(7-9-15)16(21)20-11-10-18(22,13-20)12-19(4)5/h6-9,22H,10-13H2,1-5H3
• InChIKey: IQXOSVYUAGEGAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylbenzoyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-(4-tert-butylbenzoyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 1-(4-tert-butylbenzoyl)-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1792085
• LogD (pH = 7.4): 0.41870356
• Log P: 2.0168076
• 摩尔折射率: 90.3633 cm^3
• 极化性: 34.75437 Å^3
• 极化表面积: 43.78 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: 1.08
• LOG S: -2.34
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4