1-[3-(benzyloxy)phenyl]-3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]urea

• ChemBase编号: 689962
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1cccc(c1)OCc1ccccc1)C
• InChI: InChI=1S/C21H27N3O3/c1-3-26-20-14-24(2)13-19(20)23-21(25)22-17-10-7-11-18(12-17)27-15-16-8-5-4-6-9-16/h4-12,19-20H,3,13-15H2,1-2H3,(H2,22,23,25)/t19-,20-/m0/s1
• InChIKey: GXMFZYCVLIPJHR-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(benzyloxy)phenyl]-3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]urea
• IUPAC传统名: 1-[3-(benzyloxy)phenyl]-3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]urea
• 别名: N-[3-(benzyloxy)phenyl]-N'-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.112709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.75940007
• LogD (pH = 7.4): 2.4658062
• Log P: 2.9443748
• 摩尔折射率: 106.7528 cm^3
• 极化性: 40.988922 Å^3
• 极化表面积: 62.83 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: 3.26
• LOG S: -4.68
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7