2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 538404
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2sccc2)c1)C(=O)N1C[C@H](CC1)O
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CC[C@@H](C1)O)c1cccs1
• InChI: InChI=1S/C18H18N4O3S/c1-2-6-22-14(15-4-3-8-26-15)11-21-10-13(19-16(21)18(22)25)17(24)20-7-5-12(23)9-20/h2-4,8,10-12,23H,1,5-7,9H2/t12-/m0/s1
• InChIKey: HMWZACXPHXRNKK-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-2-{[(3S)-3-hydroxypyrrolidin-1-yl]carbonyl}-6-(2-thienyl)imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 14.8268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8247074
• LogD (pH = 7.4): 0.8247074
• Log P: 0.8247074
• 摩尔折射率: 98.7615 cm^3
• 极化性: 36.552425 Å^3
• 极化表面积: 78.67 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: 1
• Log P: -0.38
• LOG S: -2.89
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 4