[(3R,4R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 743023
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C18H32N4O/c1-21(2)9-16-11-22(12-17(16)13-23)10-15-8-19-20-18(15)14-6-4-3-5-7-14/h8,14,16-17,23H,3-7,9-13H2,1-2H3,(H,19,20)/t16-,17-/m1/s1
• InChIKey: JYLWXMIBDQTRMR-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.692851
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5184145
• LogD (pH = 7.4): -0.9493145
• Log P: 1.5179448
• 摩尔折射率: 95.9526 cm^3
• 极化性: 36.891216 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -1.81
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6