1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 820194
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(C(=O)CCCc2c[nH]nc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H32N4O2/c24-15-18-14-23(19(25)7-5-6-16-10-20-21-11-16)13-17(18)12-22-8-3-1-2-4-9-22/h10-11,17-18,24H,1-9,12-15H2,(H,20,21)/t17-,18-/m1/s1
• InChIKey: LCWPRSXOLFNUGP-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.284955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.643296
• LogD (pH = 7.4): -1.572885
• Log P: 0.7939056
• 摩尔折射率: 100.4844 cm^3
• 极化性: 38.49981 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.79
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7