N-[(3S,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 628434
• 分子式: C14H19F2N3O3S
• 平均质量: 347.3807664
• 单一同位素质量: 347.11151892
• SMILES: N1(C(=O)c2ncc(cc2F)F)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C14H19F2N3O3S/c1-8(2)10-6-19(7-12(10)18-23(3,21)22)14(20)13-11(16)4-9(15)5-17-13/h4-5,8,10,12,18H,6-7H2,1-3H3/t10-,12+/m0/s1
• InChIKey: VPRWMQYOXRQIRG-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(3,5-difluoro-2-pyridinyl)carbonyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.39927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40082994
• LogD (pH = 7.4): 0.4004496
• Log P: 0.4008348
• 摩尔折射率: 79.9609 cm^3
• 极化性: 31.181747 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.81
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3