1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 647920
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: N1(C(=O)CCc2nccnc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CCc1cnccn1
• InChI: InChI=1S/C13H19N3O2/c1-10-8-16(9-13(10,2)18)12(17)4-3-11-7-14-5-6-15-11/h5-7,10,18H,3-4,8-9H2,1-2H3/t10-,13+/m1/s1
• InChIKey: ZFZQCZOSZJKWFQ-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: (3R*,4R*)-3,4-dimethyl-1-[3-(2-pyrazinyl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.369442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84746116
• LogD (pH = 7.4): -0.84745663
• Log P: -0.8474565
• 摩尔折射率: 66.7581 cm^3
• 极化性: 26.224958 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: -0.65
• LOG S: -1.77
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3