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

• ChemBase编号: 482585
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(nc(cc1C)C)c1cc(CN2[C@H](C(=O)N3CCOCC3)CCC2)ccc1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1cccc(c1)n1nc(cc1C)C)N1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-16-13-17(2)25(22-16)19-6-3-5-18(14-19)15-24-8-4-7-20(24)21(26)23-9-11-27-12-10-23/h3,5-6,13-14,20H,4,7-12,15H2,1-2H3/t20-/m0/s1
• InChIKey: DJMSMDXBEHLWJC-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{1-[3-(3,5-dimethyl-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): -0.57533354
• LogD (pH = 7.4): 1.1841478
• Log P: 1.8490387
• 摩尔折射率: 106.7646 cm^3
• 极化性: 41.310696 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