[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 550647
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)CC)nc(ccn1)OC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1nccc(n1)OC
• InChI: InChI=1S/C17H29N5O2/c1-3-20-6-8-21(9-7-20)10-14-11-22(12-15(14)13-23)17-18-5-4-16(19-17)24-2/h4-5,14-15,23H,3,6-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: AUTUVEDGQSAMIO-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417327
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.472396
• LogD (pH = 7.4): -0.7001435
• Log P: 0.531525
• 摩尔折射率: 96.5431 cm^3
• 极化性: 36.51976 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.24
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6