(3R,4R)-3,4-dimethyl-1-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 535604
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(c2nc(C(=O)N3CCN(CC3)C)cnc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cncc(n1)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C16H25N5O2/c1-12-10-21(11-16(12,2)23)14-9-17-8-13(18-14)15(22)20-6-4-19(3)5-7-20/h8-9,12,23H,4-7,10-11H2,1-3H3/t12-,16+/m1/s1
• InChIKey: NGVVOCDBNNIAAU-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-{6-[(4-methyl-1-piperazinyl)carbonyl]-2-pyrazinyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.371759
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.375793
• LogD (pH = 7.4): -0.27966872
• Log P: -0.21063524
• 摩尔折射率: 88.9497 cm^3
• 极化性: 33.491013 Å^3
• 极化表面积: 72.8 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: 1
• Log P: -0.62
• LOG S: -2.31
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2