5-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]pyrazin-2-ol

• ChemBase编号: 834215
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: N1(C(=O)c2ncc(nc2)O)CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C16H17N3O3/c1-11-4-2-3-5-12(11)16(22)6-7-19(10-16)15(21)13-8-18-14(20)9-17-13/h2-5,8-9,22H,6-7,10H2,1H3,(H,18,20)
• InChIKey: PADUQKNEAZVXQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]pyrazin-2-ol
• 别名: 5-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.693483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.93237156
• LogD (pH = 7.4): 0.93022746
• Log P: 0.932399
• 摩尔折射率: 80.9407 cm^3
• 极化性: 30.627144 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.43
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2