[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 503974
• 分子式: C18H33N5O
• 平均质量: 335.48752
• 单一同位素质量: 335.2685107
• SMILES: c1(c(n(nc1C)C)C)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H33N5O/c1-14-18(15(2)21(4)19-14)12-23-10-16(17(11-23)13-24)9-22-7-5-20(3)6-8-22/h16-17,24H,5-13H2,1-4H3/t16-,17-/m1/s1
• InChIKey: PCWRZLSNIUJCRY-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.2132435
• LogD (pH = 7.4): -3.007867
• Log P: -0.4252004
• 摩尔折射率: 111.1662 cm^3
• 极化性: 38.257904 Å^3
• 极化表面积: 47.77 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: 5
• 质子供体: 1
• Log P: -1.09
• LOG S: 0.29
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5