[(3R,4R)-1-(4-tert-butylbenzoyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 638417
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(=O)c2ccc(C(C)(C)C)cc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-19(2,3)17-8-6-14(7-9-17)18(23)21-11-15(10-20(4)5)16(12-21)13-22/h6-9,15-16,22H,10-13H2,1-5H3/t15-,16-/m1/s1
• InChIKey: SUKBNFZDURBXPL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-tert-butylbenzoyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-tert-butylbenzoyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(4-tert-butylbenzoyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4229027
• LogD (pH = 7.4): 0.059836395
• Log P: 1.8705404
• 摩尔折射率: 95.4665 cm^3
• 极化性: 36.597416 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.44
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5