3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzene-1-sulfonamide

• ChemBase编号: 858204
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: N1(C(=O)c2cc(S(=O)(=O)NCCCOC)ccc2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: COCCCNS(=O)(=O)c1cccc(c1)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C18H27N3O4S/c1-20-9-7-15-12-21(13-17(15)20)18(22)14-5-3-6-16(11-14)26(23,24)19-8-4-10-25-2/h3,5-6,11,15,17,19H,4,7-10,12-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: IOVLMTPOCMAPQN-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.892998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6498039
• LogD (pH = 7.4): -0.8805087
• Log P: -0.04210014
• 摩尔折射率: 101.1638 cm^3
• 极化性: 39.490364 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.15
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6