N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 507291
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N[C@@H]2[C@H](CN(C2)C)OCC)ccc1C
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C18H26N4O3/c1-4-25-16-11-21(3)10-14(16)20-17(23)13-6-5-12(2)15(9-13)22-8-7-19-18(22)24/h5-6,9,14,16H,4,7-8,10-11H2,1-3H3,(H,19,24)(H,20,23)/t14-,16-/m0/s1
• InChIKey: KZSULYRZPRSTLL-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.859053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4217966
• LogD (pH = 7.4): 0.25003356
• Log P: 0.65785176
• 摩尔折射率: 95.8402 cm^3
• 极化性: 36.456596 Å^3
• 极化表面积: 73.91 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: -0.27
• LOG S: -2.81
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5