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

• ChemBase编号: 437228
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)c2ccc(CN3CCCC3)cc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C21H30N2O2/c1-16-13-23(15-21(16,25)19-5-4-6-19)20(24)18-9-7-17(8-10-18)14-22-11-2-3-12-22/h7-10,16,19,25H,2-6,11-15H2,1H3/t16-,21+/m1/s1
• InChIKey: KAGFOZRJENYWEK-IERDGZPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9338455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7347729
• LogD (pH = 7.4): 0.81902176
• Log P: 2.5047705
• 摩尔折射率: 100.7214 cm^3
• 极化性: 38.89686 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.76
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4