(3R,4R)-3-cyclobutyl-4-methyl-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-ol

• ChemBase编号: 391531
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)c2c(N3CCOCC3)cccc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C20H28N2O3/c1-15-13-22(14-20(15,24)16-5-4-6-16)19(23)17-7-2-3-8-18(17)21-9-11-25-12-10-21/h2-3,7-8,15-16,24H,4-6,9-14H2,1H3/t15-,20+/m1/s1
• InChIKey: XUGNOOVAHARYMX-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[2-(4-morpholinyl)benzoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0471194
• LogD (pH = 7.4): 2.0471196
• Log P: 2.0471196
• 摩尔折射率: 98.1408 cm^3
• 极化性: 37.37163 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 0.22
• LOG S: -3.21
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3