3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]urea

• ChemBase编号: 565821
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)NC(=O)N[C@@H]1[C@H](CN(C1)C)OCC)C
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)C
• InChI: InChI=1S/C17H25N5O3/c1-5-25-15-10-20(2)9-12(15)19-16(23)18-11-6-7-13-14(8-11)22(4)17(24)21(13)3/h6-8,12,15H,5,9-10H2,1-4H3,(H2,18,19,23)/t12-,15-/m0/s1
• InChIKey: KBWDVYWHOQFRNI-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]urea
• IUPAC传统名: 3-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-1-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]urea
• 别名: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.354502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5458037
• LogD (pH = 7.4): 0.16076893
• Log P: 0.6397352
• 摩尔折射率: 95.8456 cm^3
• 极化性: 36.03231 Å^3
• 极化表面积: 77.15 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: 0.97
• LOG S: -2.56
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 4