3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea

• ChemBase编号: 445565
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1ccc(cc1)OCCc1ncccc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(cc1)OCCc1ccccn1)C
• InChI: InChI=1S/C21H28N4O3/c1-3-27-20-15-25(2)14-19(20)24-21(26)23-17-7-9-18(10-8-17)28-13-11-16-6-4-5-12-22-16/h4-10,12,19-20H,3,11,13-15H2,1-2H3,(H2,23,24,26)/t19-,20-/m0/s1
• InChIKey: UTCYQKRBTUOGIF-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• IUPAC传统名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-N'-[4-(2-pyridin-2-ylethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.153333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34720445
• LogD (pH = 7.4): 1.5497546
• Log P: 2.045187
• 摩尔折射率: 108.7731 cm^3
• 极化性: 41.861332 Å^3
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -1.92
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 8