3-(2-chloro-6-methylphenyl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 504084
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)Nc1c(C)cccc1Cl)Cc1ccccn1
• InChI: InChI=1S/C19H21ClN4O2/c1-13-5-4-7-16(20)18(13)23-19(26)24(11-14-6-2-3-10-21-14)12-15-8-9-17(25)22-15/h2-7,10,15H,8-9,11-12H2,1H3,(H,22,25)(H,23,26)/t15-/m0/s1
• InChIKey: RGSLVIWDNLLFCB-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloro-6-methylphenyl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-(2-chloro-6-methylphenyl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-2-ylmethyl)urea
• 别名: N'-(2-chloro-6-methylphenyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.098547
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.321501
• LogD (pH = 7.4): 2.3388991
• Log P: 2.3391342
• 摩尔折射率: 101.1297 cm^3
• 极化性: 38.39228 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: 0.49
• LOG S: -1.04
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5