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

• ChemBase编号: 862841
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)c2cc(N3CCOCC3)ccc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C20H28N2O3/c1-15-13-22(14-20(15,24)17-5-3-6-17)19(23)16-4-2-7-18(12-16)21-8-10-25-11-9-21/h2,4,7,12,15,17,24H,3,5-6,8-11,13-14H2,1H3/t15-,20+/m1/s1
• InChIKey: NMFFKTQSWQONFS-QRWLVFNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0471175
• LogD (pH = 7.4): 2.0471196
• Log P: 2.0471196
• 摩尔折射率: 98.1408 cm^3
• 极化性: 37.37048 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: 0.51
• LOG S: -2.15
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3