3-(2H-1,3-benzodioxol-5-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 423096
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: C(=O)(N(C[C@H]1NC(=O)CC1)Cc1ccncc1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)Nc1ccc2c(c1)OCO2)Cc1ccncc1
• InChI: InChI=1S/C19H20N4O4/c24-18-4-2-15(21-18)11-23(10-13-5-7-20-8-6-13)19(25)22-14-1-3-16-17(9-14)27-12-26-16/h1,3,5-9,15H,2,4,10-12H2,(H,21,24)(H,22,25)/t15-/m0/s1
• InChIKey: BMJHFFNQQPHFRL-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-4-ylmethyl)urea
• 别名: N'-1,3-benzodioxol-5-yl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.194382
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.65383893
• LogD (pH = 7.4): 0.76180977
• Log P: 0.76342976
• 摩尔折射率: 97.5728 cm^3
• 极化性: 37.237026 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -1.66
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5