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

• ChemBase编号: 344641
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1c2c(c(C#N)cc1)cccc2
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(c2c1cccc2)C#N)C
• InChI: InChI=1S/C19H22N4O2/c1-3-25-18-12-23(2)11-17(18)22-19(24)21-16-9-8-13(10-20)14-6-4-5-7-15(14)16/h4-9,17-18H,3,11-12H2,1-2H3,(H2,21,22,24)/t17-,18-/m0/s1
• InChIKey: BRCWQUNGYGNDBQ-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.635111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.051069666
• LogD (pH = 7.4): 1.7536232
• Log P: 2.2231457
• 摩尔折射率: 97.8488 cm^3
• 极化性: 38.225452 Å^3
• 极化表面积: 77.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.11
• 极化表面积: 77.39 Å^2
• 可自由旋转的化学键: 4