(3R,4R)-3-cyclopropyl-4-methyl-1-(pyrazine-2-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 519307
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: N1(C(=O)c2nccnc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C13H17N3O2/c1-9-7-16(8-13(9,18)10-2-3-10)12(17)11-6-14-4-5-15-11/h4-6,9-10,18H,2-3,7-8H2,1H3/t9-,13+/m1/s1
• InChIKey: HZYZYJWHCUPEEO-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-(pyrazine-2-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-(pyrazine-2-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-(2-pyrazinylcarbonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33648714
• LogD (pH = 7.4): -0.33648703
• Log P: -0.33648688
• 摩尔折射率: 65.3509 cm^3
• 极化性: 25.305527 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: -0.86
• LOG S: -1.58
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2