(5S)-5-({[(2-methoxy-3,5-dimethylphenyl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 371509
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(c(cc(c1)C)C)OC)CN(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: COc1c(CN(Cc2ccccn2)C[C@@H]2CCC(=O)N2)cc(cc1C)C
• InChI: InChI=1S/C21H27N3O2/c1-15-10-16(2)21(26-3)17(11-15)12-24(13-18-6-4-5-9-22-18)14-19-7-8-20(25)23-19/h4-6,9-11,19H,7-8,12-14H2,1-3H3,(H,23,25)/t19-/m0/s1
• InChIKey: YQGDBMGNAHWKCH-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-({[(2-methoxy-3,5-dimethylphenyl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(2-methoxy-3,5-dimethylphenyl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[(2-methoxy-3,5-dimethylbenzyl)(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.279074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7352492
• LogD (pH = 7.4): 2.6397936
• Log P: 2.6807196
• 摩尔折射率: 103.0389 cm^3
• 极化性: 39.96403 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.78
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7