[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 510623
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: N1(c2ncccn2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)c1ncccn1
• InChI: InChI=1S/C15H25N5O/c1-18-5-7-19(8-6-18)9-13-10-20(11-14(13)12-21)15-16-3-2-4-17-15/h2-4,13-14,21H,5-12H2,1H3/t13-,14-/m1/s1
• InChIKey: FBNMNEIRNJSMDV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-(2-pyrimidinyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1154706
• LogD (pH = 7.4): -1.3565313
• Log P: -0.2620692
• 摩尔折射率: 85.0178 cm^3
• 极化性: 32.151585 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: 0.23
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4