(3S,4S)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 610348
• 分子式: C25H30N6O
• 平均质量: 430.5453
• 单一同位素质量: 430.24810961
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1cnc(nc1)c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H30N6O/c1-19-5-4-6-21(13-19)25-27-14-20(15-28-25)16-29-17-22(23(32)18-29)30-9-11-31(12-10-30)24-7-2-3-8-26-24/h2-8,13-15,22-23,32H,9-12,16-18H2,1H3/t22-,23-/m0/s1
• InChIKey: QPDITPMWPJINES-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184798
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.4199606
• LogD (pH = 7.4): 2.5483844
• Log P: 3.3028817
• 摩尔折射率: 138.1053 cm^3
• 极化性: 49.213737 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.87
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5