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

• ChemBase编号: 783623
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: [C@]1([C@@H](CN(C1)CCCOc1ccc(C(=O)N)cc1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)CCCOc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H28N2O3/c1-14-12-21(13-19(14,23)16-4-2-5-16)10-3-11-24-17-8-6-15(7-9-17)18(20)22/h6-9,14,16,23H,2-5,10-13H2,1H3,(H2,20,22)/t14-,19+/m1/s1
• InChIKey: GQNYADVNIXTLHC-KUHUBIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.869718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.793688
• LogD (pH = 7.4): -0.6597083
• Log P: 1.6311572
• 摩尔折射率: 94.192 cm^3
• 极化性: 36.623554 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.51
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 7