1-[(3-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 635986
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)c2noc(c2)CN2CCC(CC2)O)C(c2n(c(cc2)C)CC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCn2c(C1C)ccc2C
• InChI: InChI=1S/C19H26N4O3/c1-13-3-4-18-14(2)23(10-9-22(13)18)19(25)17-11-16(26-20-17)12-21-7-5-15(24)6-8-21/h3-4,11,14-15,24H,5-10,12H2,1-2H3
• InChIKey: JDORTXHTOZDHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(3-{1,6-dimethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-({3-[(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]isoxazol-5-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7896128
• LogD (pH = 7.4): 0.4818484
• Log P: 0.59373724
• 摩尔折射率: 99.8894 cm^3
• 极化性: 37.349262 Å^3
• 极化表面积: 74.74 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: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.71
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 3