(5S)-5-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 410917
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)[C@H]2NC(=O)CC2)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N1CCCC(C1)c1nc(C)ncc1c1cccc(c1)C
• InChI: InChI=1S/C22H26N4O2/c1-14-5-3-6-16(11-14)18-12-23-15(2)24-21(18)17-7-4-10-26(13-17)22(28)19-8-9-20(27)25-19/h3,5-6,11-12,17,19H,4,7-10,13H2,1-2H3,(H,25,27)/t17?,19-/m0/s1
• InChIKey: SBWOVHJFSZLWBO-NNBQYGFHSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: (5S)-5-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}pyrrolidin-2-one
• 别名: (5S)-5-({3-[2-methyl-5-(3-methylphenyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.329105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1189024
• LogD (pH = 7.4): 2.1189811
• Log P: 2.1190293
• 摩尔折射率: 107.4032 cm^3
• 极化性: 42.39073 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.65
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3