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

• ChemBase编号: 319228
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CCC1C)c1ccc(N2CCC(NC3C(=O)N(CC3)C)CC2)cc1
• Canonical SMILES: CC1CCC(=O)N1c1ccc(cc1)N1CCC(CC1)NC1CCN(C1=O)C
• InChI: InChI=1S/C21H30N4O2/c1-15-3-8-20(26)25(15)18-6-4-17(5-7-18)24-13-9-16(10-14-24)22-19-11-12-23(2)21(19)27/h4-7,15-16,19,22H,3,8-14H2,1-2H3
• InChIKey: ZMJVSDAEFPOOLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-{4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]piperidin-1-yl}phenyl)pyrrolidin-2-one
• IUPAC传统名: 5-methyl-1-(4-{4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]piperidin-1-yl}phenyl)pyrrolidin-2-one
• 别名: 1-methyl-3-({1-[4-(2-methyl-5-oxo-1-pyrrolidinyl)phenyl]-4-piperidinyl}amino)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3566115
• LogD (pH = 7.4): -0.88497925
• Log P: 0.6891862
• 摩尔折射率: 106.2779 cm^3
• 极化性: 40.83516 Å^3
• 极化表面积: 55.89 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: 1.8
• LOG S: -3.44
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4