1-(1-{4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 769797
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(n(c(c1)C)c1ccc(C(=O)N2[C@H](COCC2)CC)cc1)C)C(=O)C
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1ccc(cc1)n1c(C)cc(c1C)C(=O)C
• InChI: InChI=1S/C21H26N2O3/c1-5-18-13-26-11-10-22(18)21(25)17-6-8-19(9-7-17)23-14(2)12-20(15(23)3)16(4)24/h6-9,12,18H,5,10-11,13H2,1-4H3/t18-/m0/s1
• InChIKey: SDYNVYQICZFKPF-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-{4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl}-2,5-dimethylpyrrol-3-yl)ethanone
• 别名: 1-[1-(4-{[(3S)-3-ethylmorpholin-4-yl]carbonyl}phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 16.043135
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9101238
• LogD (pH = 7.4): 2.910124
• Log P: 2.910124
• 摩尔折射率: 113.4017 cm^3
• 极化性: 39.41736 Å^3
• 极化表面积: 51.54 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: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.61
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4