1-(1H-indol-5-yl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 506798
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCC2)COC1)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C17H22N4O2/c22-17(19-13-3-4-14-12(9-13)5-6-18-14)20-15-10-23-11-16(15)21-7-1-2-8-21/h3-6,9,15-16,18H,1-2,7-8,10-11H2,(H2,19,20,22)/t15-,16-/m0/s1
• InChIKey: JYXDTWGCVYLEJK-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indol-5-yl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• IUPAC传统名: 1-(1H-indol-5-yl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• 别名: N-1H-indol-5-yl-N'-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.307105
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.9295029
• LogD (pH = 7.4): 0.83318424
• Log P: 1.5253243
• 摩尔折射率: 89.5559 cm^3
• 极化性: 35.19531 Å^3
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.28
• LOG S: -3.44
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 3