(3S)-3-ethyl-4-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)morpholine

• ChemBase编号: 374007
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C18H22N2O2/c1-3-15-13-22-12-11-20(15)18(21)17-10-9-16(19(17)2)14-7-5-4-6-8-14/h4-10,15H,3,11-13H2,1-2H3/t15-/m0/s1
• InChIKey: MQBQGOSQWWHVIV-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)morpholine
• IUPAC传统名: (3S)-3-ethyl-4-(1-methyl-5-phenylpyrrole-2-carbonyl)morpholine
• 别名: (3S)-3-ethyl-4-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7826228
• LogD (pH = 7.4): 2.782623
• Log P: 2.782623
• 摩尔折射率: 87.4938 cm^3
• 极化性: 34.59809 Å^3
• 极化表面积: 34.47 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: 2
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.62
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3