[(3R,4R)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 764320
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: c1([nH]nc(c1)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)C(C)(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H35N5O/c1-19(2,3)18-9-17(20-21-18)13-24-11-15(16(12-24)14-25)10-23-7-5-22(4)6-8-23/h9,15-16,25H,5-8,10-14H2,1-4H3,(H,20,21)/t15-,16-/m1/s1
• InChIKey: ZJUONTQYJYUKKM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.901635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.114959
• LogD (pH = 7.4): -0.86261475
• Log P: 0.6667213
• 摩尔折射率: 104.2302 cm^3
• 极化性: 40.261726 Å^3
• 极化表面积: 58.63 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: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -0.6
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 6