4-{[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 450909
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(CC([C@](C1)(O)C)(C)C)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)CN1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H22N2O2/c1-14(2)9-17(10-15(14,3)19)8-11-4-6-12(7-5-11)13(16)18/h4-7,19H,8-10H2,1-3H3,(H2,16,18)/t15-/m0/s1
• InChIKey: XWKYBYDKEYTUFU-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: 4-{[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methyl}benzamide
• 别名: 4-{[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.004151
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9004408
• LogD (pH = 7.4): -0.28527474
• Log P: 1.2756345
• 摩尔折射率: 75.9355 cm^3
• 极化性: 29.303225 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.89
• LOG S: -1.87
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 3