3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea

• ChemBase编号: 498946
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1ccc(OCc2sccc2)cc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(cc1)OCc1cccs1)C
• InChI: InChI=1S/C19H25N3O3S/c1-3-24-18-12-22(2)11-17(18)21-19(23)20-14-6-8-15(9-7-14)25-13-16-5-4-10-26-16/h4-10,17-18H,3,11-13H2,1-2H3,(H2,20,21,23)/t17-,18-/m0/s1
• InChIKey: VDWRNEQDDFVMMC-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-N'-[4-(2-thienylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.137855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65317464
• LogD (pH = 7.4): 2.3650901
• Log P: 2.8572562
• 摩尔折射率: 103.6427 cm^3
• 极化性: 39.65792 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: 2.36
• LOG S: -3.95
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7