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

• ChemBase编号: 532209
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(N(C[C@H]1NC(=O)CC1)Cc1ccncc1)Nc1c2c(CCC2)ccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)Nc1cccc2c1CCC2)Cc1ccncc1
• InChI: InChI=1S/C21H24N4O2/c26-20-8-7-17(23-20)14-25(13-15-9-11-22-12-10-15)21(27)24-19-6-2-4-16-3-1-5-18(16)19/h2,4,6,9-12,17H,1,3,5,7-8,13-14H2,(H,23,26)(H,24,27)/t17-/m0/s1
• InChIKey: PROPSBCJWACDBB-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.391703
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.038291
• LogD (pH = 7.4): 2.146262
• Log P: 2.1478817
• 摩尔折射率: 104.6871 cm^3
• 极化性: 39.365276 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.1
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5