4-[(2S)-1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 713951
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)([C@H]1N(Cc2c(n3nccc3)c(cc(c2)C)C)CCC1)N1CCOCC1
• Canonical SMILES: Cc1cc(CN2CCC[C@H]2C(=O)N2CCOCC2)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C21H28N4O2/c1-16-13-17(2)20(25-8-4-6-22-25)18(14-16)15-24-7-3-5-19(24)21(26)23-9-11-27-12-10-23/h4,6,8,13-14,19H,3,5,7,9-12,15H2,1-2H3/t19-/m0/s1
• InChIKey: ARPSCHRBIJZYFT-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-{[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{1-[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]-L-prolyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13042898
• LogD (pH = 7.4): 1.643217
• Log P: 2.54495
• 摩尔折射率: 107.1058 cm^3
• 极化性: 41.313736 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.71
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4