1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 549292
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: N1(C(=O)CCCn2ncnc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C16H27N5O3/c22-11-15-10-20(9-14(15)8-19-4-6-24-7-5-19)16(23)2-1-3-21-13-17-12-18-21/h12-15,22H,1-11H2/t14-,15-/m1/s1
• InChIKey: QWJWCOBBWWJPJC-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: {(3R*,4R*)-4-(4-morpholinylmethyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.459023
• LogD (pH = 7.4): -1.9991667
• Log P: -1.8056016
• 摩尔折射率: 102.2354 cm^3
• 极化性: 34.68352 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 1
• Log P: -2.26
• LOG S: -1.04
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7