N-[(3R,4S)-1-(2-ethylbutanoyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 513910
• 分子式: C14H28N2O3S
• 平均质量: 304.44872
• 单一同位素质量: 304.18206377
• SMILES: N1(C(=O)C(CC)CC)C[C@@H]([C@@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CCC(C(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C(C)C)CC
• InChI: InChI=1S/C14H28N2O3S/c1-6-11(7-2)14(17)16-8-12(10(3)4)13(9-16)15-20(5,18)19/h10-13,15H,6-9H2,1-5H3/t12-,13+/m1/s1
• InChIKey: AHQNWVVHIVNTHH-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-ethylbutanoyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(2-ethylbutanoyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3R*,4S*)-1-(2-ethylbutanoyl)-4-isopropyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.402442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2257324
• LogD (pH = 7.4): 1.2253556
• Log P: 1.225738
• 摩尔折射率: 79.7899 cm^3
• 极化性: 32.331493 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.1
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5