1-[4-(methylsulfanyl)phenyl]-3-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-3-(pyridin-2-ylmethyl)urea

• ChemBase编号: 689368
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: C(=O)(N(C[C@H]1NC(=O)CC1)Cc1ncccc1)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N(Cc1ccccn1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C19H22N4O2S/c1-26-17-8-5-14(6-9-17)22-19(25)23(12-15-4-2-3-11-20-15)13-16-7-10-18(24)21-16/h2-6,8-9,11,16H,7,10,12-13H2,1H3,(H,21,24)(H,22,25)/t16-/m0/s1
• InChIKey: PNXKQMRLXVOYEH-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.289573
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8322521
• LogD (pH = 7.4): 1.849658
• Log P: 1.8498853
• 摩尔折射率: 104.0426 cm^3
• 极化性: 39.61079 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.1
• LOG S: -1.83
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6