1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea

• ChemBase编号: 658013
• 分子式: C17H25ClN4O3
• 平均质量: 368.8584
• 单一同位素质量: 368.16151836
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OC)Nc1cc(N2CCOCC2)ccc1Cl
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cc(ccc1Cl)N1CCOCC1)C
• InChI: InChI=1S/C17H25ClN4O3/c1-21-10-15(16(11-21)24-2)20-17(23)19-14-9-12(3-4-13(14)18)22-5-7-25-8-6-22/h3-4,9,15-16H,5-8,10-11H2,1-2H3,(H2,19,20,23)/t15-,16-/m0/s1
• InChIKey: RBNGGIXQOQCAFM-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea
• IUPAC传统名: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea
• 别名: N-(2-chloro-5-morpholin-4-ylphenyl)-N'-[(3S*,4S*)-4-methoxy-1-methylpyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 12.083136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6357982
• LogD (pH = 7.4): 1.0599594
• Log P: 1.514353
• 摩尔折射率: 99.2363 cm^3
• 极化性: 37.434322 Å^3
• 极化表面积: 66.07 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: 0.98
• LOG S: -2.73
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 4