N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 669653
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(c2nc(ncc2)SC)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1ccnc(n1)SC
• InChI: InChI=1S/C18H22N4O2S/c1-12(23)20-16-11-22(17-8-9-19-18(21-17)25-3)10-15(16)13-4-6-14(24-2)7-5-13/h4-9,15-16H,10-11H2,1-3H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: BSSYAQFZNCYKMZ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.034956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.182947
• LogD (pH = 7.4): 2.4791145
• Log P: 2.484761
• 摩尔折射率: 101.1041 cm^3
• 极化性: 38.23669 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.46
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5