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

• ChemBase编号: 656304
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1cc(n2cccc2)c(cc1)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(c(c1)n1cccc1)OCC)C
• InChI: InChI=1S/C20H28N4O3/c1-4-26-18-9-8-15(12-17(18)24-10-6-7-11-24)21-20(25)22-16-13-23(3)14-19(16)27-5-2/h6-12,16,19H,4-5,13-14H2,1-3H3,(H2,21,22,25)/t16-,19-/m0/s1
• InChIKey: FODDTGQBEICGHD-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.942976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33300623
• LogD (pH = 7.4): 2.045243
• Log P: 2.5382283
• 摩尔折射率: 116.6412 cm^3
• 极化性: 41.22452 Å^3
• 极化表面积: 67.76 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: -3.93
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7