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

• ChemBase编号: 697772
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)c2ccc(N3CCN(CC3)C)cc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C21H31N3O2/c1-16-14-24(15-21(16,26)18-4-3-5-18)20(25)17-6-8-19(9-7-17)23-12-10-22(2)11-13-23/h6-9,16,18,26H,3-5,10-15H2,1-2H3/t16-,21+/m1/s1
• InChIKey: ZUMFCJRSZRXBFR-IERDGZPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.93384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12927885
• LogD (pH = 7.4): 1.5928824
• Log P: 2.1127398
• 摩尔折射率: 105.1164 cm^3
• 极化性: 40.03857 Å^3
• 极化表面积: 47.02 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: 1.16
• LOG S: -2.8
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3