1-(6-chloro-2-methylpyridin-3-yl)-3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]urea

• ChemBase编号: 336312
• 分子式: C14H21ClN4O2
• 平均质量: 312.79514
• 单一同位素质量: 312.13530361
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1c(nc(cc1)Cl)C
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(nc1C)Cl)C
• InChI: InChI=1S/C14H21ClN4O2/c1-4-21-12-8-19(3)7-11(12)18-14(20)17-10-5-6-13(15)16-9(10)2/h5-6,11-12H,4,7-8H2,1-3H3,(H2,17,18,20)/t11-,12-/m0/s1
• InChIKey: QLIOGYBXLGSIJG-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloro-2-methylpyridin-3-yl)-3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]urea
• IUPAC传统名: 1-(6-chloro-2-methylpyridin-3-yl)-3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]urea
• 别名: N-(6-chloro-2-methylpyridin-3-yl)-N'-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 12.388527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0565766
• LogD (pH = 7.4): 0.6459841
• Log P: 1.1154925
• 摩尔折射率: 83.9777 cm^3
• 极化性: 31.724722 Å^3
• 极化表面积: 66.49 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: 1.92
• LOG S: -3.12
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4