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

• ChemBase编号: 750862
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C1([C@](CN(C1)CCCOc1ccc(C(=O)N)cc1)(O)C)(C)C
• Canonical SMILES: NC(=O)c1ccc(cc1)OCCCN1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H26N2O3/c1-16(2)11-19(12-17(16,3)21)9-4-10-22-14-7-5-13(6-8-14)15(18)20/h5-8,21H,4,9-12H2,1-3H3,(H2,18,20)/t17-/m0/s1
• InChIKey: PIUUTUMLPBVNFT-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.043773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0469935
• LogD (pH = 7.4): -0.5780202
• Log P: 1.2551708
• 摩尔折射率: 86.7405 cm^3
• 极化性: 33.66957 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.98
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6