N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-(4-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 737070
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)Cn1ncc(c1)C)C1CC1)C
• Canonical SMILES: O=C(Cn1ncc(c1)C)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H22N4O3S/c1-10-5-15-17(6-10)9-14(19)16-13-8-18(22(2,20)21)7-12(13)11-3-4-11/h5-6,11-13H,3-4,7-9H2,1-2H3,(H,16,19)/t12-,13+/m1/s1
• InChIKey: AXJJEMMFMKJTNP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-(4-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-(4-methylpyrazol-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2-(4-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.728025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7548938
• LogD (pH = 7.4): -0.75479233
• Log P: -0.754791
• 摩尔折射率: 93.0278 cm^3
• 极化性: 32.463066 Å^3
• 极化表面积: 84.3 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: 0.07
• LOG S: -2.95
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4