2-(methylsulfanyl)-N-[(3R,4S)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 372474
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: N1(C[C@H](NC(=O)CSC)[C@H](C1)CCC)Cc1nc(ncc1)C(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CSC)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H30N4OS/c1-5-6-14-9-22(11-16(14)21-17(23)12-24-4)10-15-7-8-19-18(20-15)13(2)3/h7-8,13-14,16H,5-6,9-12H2,1-4H3,(H,21,23)/t14-,16-/m0/s1
• InChIKey: KBQQPORBDYAPEL-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.333427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.463387
• LogD (pH = 7.4): 2.654417
• Log P: 2.7437692
• 摩尔折射率: 100.6274 cm^3
• 极化性: 39.30897 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.99
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8