N-[(3R,4S)-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 664819
• 分子式: C17H30N4OS
• 平均质量: 338.5113
• 单一同位素质量: 338.2140326
• SMILES: [C@H]1([C@H](CN(C1)CCCn1ncc(c1)C)C(C)C)NC(=O)CSC
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCCn1ncc(c1)C
• InChI: InChI=1S/C17H30N4OS/c1-13(2)15-10-20(11-16(15)19-17(22)12-23-4)6-5-7-21-9-14(3)8-18-21/h8-9,13,15-16H,5-7,10-12H2,1-4H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: IHUHFDABOQIRLC-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.453886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.448253
• LogD (pH = 7.4): 0.10973529
• Log P: 1.7876822
• 摩尔折射率: 108.8935 cm^3
• 极化性: 37.828968 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.47
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8