4-{3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-3-oxopropyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 485416
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S(=O)(=O)(c1ccc(CCC(=O)N2C[C@@H]3[C@H](C2)CCN3C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCC(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C17H25N3O3S/c1-18-24(22,23)15-6-3-13(4-7-15)5-8-17(21)20-11-14-9-10-19(2)16(14)12-20/h3-4,6-7,14,16,18H,5,8-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: OTJLYQVQEBUWAK-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-3-oxopropyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{3-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-3-oxopropyl}-N-methylbenzenesulfonamide
• 别名: N-methyl-4-{3-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-3-oxopropyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.194647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4892082
• LogD (pH = 7.4): -0.7697507
• Log P: 0.3152537
• 摩尔折射率: 93.9073 cm^3
• 极化性: 37.148987 Å^3
• 极化表面积: 69.72 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: 0.71
• LOG S: -2.37
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4