3-(5-chloro-2-methylphenyl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 765197
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: C(=O)(N(Cc1cnccc1)C[C@H]1NC(=O)CC1)Nc1cc(ccc1C)Cl
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)Nc1cc(Cl)ccc1C)Cc1cccnc1
• InChI: InChI=1S/C19H21ClN4O2/c1-13-4-5-15(20)9-17(13)23-19(26)24(11-14-3-2-8-21-10-14)12-16-6-7-18(25)22-16/h2-5,8-10,16H,6-7,11-12H2,1H3,(H,22,25)(H,23,26)/t16-/m0/s1
• InChIKey: CJVHTFVCGILJCL-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.000956
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1854336
• LogD (pH = 7.4): 2.2566524
• Log P: 2.2576623
• 摩尔折射率: 101.6519 cm^3
• 极化性: 38.37549 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: 1.0
• LOG S: -1.47
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5