2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-S-(4-fluoro-2-methylphenyl)-2-oxoethane-1-sulfonamido

• ChemBase编号: 861884
• 分子式: C16H22FN3O3S
• 平均质量: 355.4275832
• 单一同位素质量: 355.1365908
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)C)NCC(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: Fc1ccc(c(c1)C)S(=O)(=O)NCC(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C16H22FN3O3S/c1-11-7-13(17)3-4-15(11)24(22,23)18-8-16(21)20-9-12-5-6-19(2)14(12)10-20/h3-4,7,12,14,18H,5-6,8-10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: NGZPNGVYZFZYRI-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-S-(4-fluoro-2-methylphenyl)-2-oxoethane-1-sulfonamido
• IUPAC传统名: 2-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-S-(4-fluoro-2-methylphenyl)-2-oxoethanesulfonamido
• 别名: 4-fluoro-2-methyl-N-{2-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-2-oxoethyl}benzenesulfonamide (non-preferred name)

理论计算性质

Provided by Chembridge

• Log P: 1.4
• LOG S: -2.99
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 89.3409 cm^3
• 极化性: 34.96665 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.958471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.408973
• LogD (pH = 7.4): -0.68042773
• Log P: 0.36204204