1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-3-[2-(propan-2-yloxy)phenyl]-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 854242
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N(C[C@H]1NC(=O)CC1)Cc1ncccc1)Nc1c(OC(C)C)cccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)Nc1ccccc1OC(C)C)Cc1ccccn1
• InChI: InChI=1S/C21H26N4O3/c1-15(2)28-19-9-4-3-8-18(19)24-21(27)25(13-16-7-5-6-12-22-16)14-17-10-11-20(26)23-17/h3-9,12,15,17H,10-11,13-14H2,1-2H3,(H,23,26)(H,24,27)/t17-/m0/s1
• InChIKey: YNDOSXCHEMCZQL-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-3-[2-(propan-2-yloxy)phenyl]-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-(2-isopropoxyphenyl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-2-ylmethyl)urea
• 别名: N'-(2-isopropoxyphenyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.833279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8197465
• LogD (pH = 7.4): 1.8371378
• Log P: 1.8373799
• 摩尔折射率: 106.9143 cm^3
• 极化性: 40.933712 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.25
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7