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

• ChemBase编号: 770329
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: N1(c2nc(ncc2)SC)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CSc1nccc(n1)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C14H22N4OS/c1-9(2)11-7-18(8-12(11)16-10(3)19)13-5-6-15-14(17-13)20-4/h5-6,9,11-12H,7-8H2,1-4H3,(H,16,19)/t11-,12+/m0/s1
• InChIKey: BQFOUCVOROBSFL-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2282095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9369476
• LogD (pH = 7.4): 2.2345307
• Log P: 2.240216
• 摩尔折射率: 83.6955 cm^3
• 极化性: 31.651718 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.39
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4