N-[(3R,4S)-4-cyclopropyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 366288
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C(=O)CCc2cn(nc2)C)C1)C1CC1)C
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C15H24N4O3S/c1-18-8-11(7-16-18)3-6-15(20)19-9-13(12-4-5-12)14(10-19)17-23(2,21)22/h7-8,12-14,17H,3-6,9-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: ZBPVHCJDKJZPTE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.39834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.663987
• LogD (pH = 7.4): -0.6642661
• Log P: -0.66387874
• 摩尔折射率: 97.8106 cm^3
• 极化性: 34.28822 Å^3
• 极化表面积: 84.3 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: -0.31
• LOG S: -2.73
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5