5-methyl-1-[4-(4-{[(2S)-3-methylbutan-2-yl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one

• ChemBase编号: 688102
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C(=O)CCC1C)c1ccc(N2CCC(N[C@H](C(C)C)C)CC2)cc1
• Canonical SMILES: CC([C@@H](NC1CCN(CC1)c1ccc(cc1)N1C(C)CCC1=O)C)C
• InChI: InChI=1S/C21H33N3O/c1-15(2)17(4)22-18-11-13-23(14-12-18)19-6-8-20(9-7-19)24-16(3)5-10-21(24)25/h6-9,15-18,22H,5,10-14H2,1-4H3/t16?,17-/m0/s1
• InChIKey: XLGRDSGJCNCQGY-DJNXLDHESA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[4-(4-{[(2S)-3-methylbutan-2-yl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 5-methyl-1-[4-(4-{[(2S)-3-methylbutan-2-yl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• 别名: 1-[4-(4-{[(1S)-1,2-dimethylpropyl]amino}piperidin-1-yl)phenyl]-5-methylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11141682
• LogD (pH = 7.4): 0.12265821
• Log P: 3.1312804
• 摩尔折射率: 104.099 cm^3
• 极化性: 40.367733 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.04
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5