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

• ChemBase编号: 842457
• 分子式: C18H33N5O
• 平均质量: 335.48752
• 单一同位素质量: 335.2685107
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1cn(nc1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H33N5O/c1-3-23-11-16(9-19-23)10-22-13-17(18(14-22)15-24)12-21-6-4-5-20(2)7-8-21/h9,11,17-18,24H,3-8,10,12-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: CSLCLMDYLHMCJT-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.3522944
• LogD (pH = 7.4): -3.3818748
• Log P: -0.3393642
• 摩尔折射率: 111.039 cm^3
• 极化性: 38.41758 Å^3
• 极化表面积: 47.77 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: 1
• Log P: -0.68
• LOG S: -0.06
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6