N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 781762
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(=O)c2cnc(nc2)SC)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C19H22N4O2S/c1-12-4-6-14(7-5-12)16-10-23(11-17(16)22-13(2)24)18(25)15-8-20-19(26-3)21-9-15/h4-9,16-17H,10-11H2,1-3H3,(H,22,24)/t16-,17+/m0/s1
• InChIKey: NTCQFBGRKJZYHA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-4-(4-methylphenyl)-1-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.914188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7513417
• LogD (pH = 7.4): 1.7513446
• Log P: 1.7513447
• 摩尔折射率: 103.8118 cm^3
• 极化性: 39.190086 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.02
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4