1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 592469
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C19H32N6O2/c1-3-22(2)11-16-12-25(13-17(16)15-26)18(27)14-23-7-9-24(10-8-23)19-20-5-4-6-21-19/h4-6,16-17,26H,3,7-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: NEIDCTRQWKHNEC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.8320575
• LogD (pH = 7.4): -2.8848119
• Log P: -0.78686845
• 摩尔折射率: 107.4666 cm^3
• 极化性: 40.73755 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.32
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7