3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]urea

• ChemBase编号: 773399
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)N[C@@H]2[C@H](CN(C2)C)OCC)cc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(cc1)n1ccnc1C)C
• InChI: InChI=1S/C18H25N5O2/c1-4-25-17-12-22(3)11-16(17)21-18(24)20-14-5-7-15(8-6-14)23-10-9-19-13(23)2/h5-10,16-17H,4,11-12H2,1-3H3,(H2,20,21,24)/t16-,17-/m0/s1
• InChIKey: KVLRVDYVKCVFOZ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(2-methylimidazol-1-yl)phenyl]urea
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-N'-[4-(2-methyl-1H-imidazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.856221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9025022
• LogD (pH = 7.4): 0.62848043
• Log P: 1.263802
• 摩尔折射率: 108.0661 cm^3
• 极化性: 37.729607 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.9
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5