1-(3-cyano-4-ethoxyphenyl)-3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 394892
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C[C@H](NC(=O)Nc2cc(C#N)c(cc2)OCC)[C@H](C1)OC)C(C)C
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N[C@H]1CN(C[C@@H]1OC)C(C)C
• InChI: InChI=1S/C18H26N4O3/c1-5-25-16-7-6-14(8-13(16)9-19)20-18(23)21-15-10-22(12(2)3)11-17(15)24-4/h6-8,12,15,17H,5,10-11H2,1-4H3,(H2,20,21,23)/t15-,17-/m0/s1
• InChIKey: ADOJXBZWEFTDBX-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyano-4-ethoxyphenyl)-3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-(3-cyano-4-ethoxyphenyl)-3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]urea
• 别名: N-(3-cyano-4-ethoxyphenyl)-N'-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.76777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8117136
• LogD (pH = 7.4): 0.96222365
• Log P: 1.8493807
• 摩尔折射率: 97.0292 cm^3
• 极化性: 36.92852 Å^3
• 极化表面积: 86.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.96
• 极化表面积: 86.62 Å^2
• 可自由旋转的化学键: 6