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

• ChemBase编号: 774397
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(=O)CCCn2cncc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCCn1cncc1
• InChI: InChI=1S/C18H30N4O2/c23-14-17-13-22(12-16(17)11-20-7-2-1-3-8-20)18(24)5-4-9-21-10-6-19-15-21/h6,10,15-17,23H,1-5,7-9,11-14H2/t16-,17-/m1/s1
• InChIKey: IGUBGZKBFYNDNQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4-(imidazol-1-yl)butan-1-one
• 别名: [(3R*,4R*)-1-[4-(1H-imidazol-1-yl)butanoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.238547
• LogD (pH = 7.4): -2.36048
• Log P: -0.37286937
• 摩尔折射率: 95.0769 cm^3
• 极化性: 36.66754 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.05
• LOG S: -2.99
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7