1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 571978
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H25N5O2/c1-13-10-21(12-16(13,2)23)14(22)11-19-6-8-20(9-7-19)15-17-4-3-5-18-15/h3-5,13,23H,6-12H2,1-2H3/t13-,16+/m1/s1
• InChIKey: YILHABJHDZZPAD-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: (3R*,4R*)-3,4-dimethyl-1-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.369373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7439327
• LogD (pH = 7.4): -0.1942576
• Log P: -0.17992218
• 摩尔折射率: 88.7607 cm^3
• 极化性: 33.697903 Å^3
• 极化表面积: 72.8 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: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.25
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3