1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 842175
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: N1(C[C@@H]2[C@H](C1)CCN2C)C(=O)CSc1cn(c2c1cccc2)C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H23N3OS/c1-19-8-7-13-9-21(10-16(13)19)18(22)12-23-17-11-20(2)15-6-4-3-5-14(15)17/h3-6,11,13,16H,7-10,12H2,1-2H3/t13-,16+/m0/s1
• InChIKey: WEPCJOHJXYNDPX-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2-[(1-methylindol-3-yl)sulfanyl]ethanone
• 别名: 1-methyl-3-({2-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-2-oxoethyl}thio)-1H-indole

理论计算性质

JChem

• Acid pKa: 18.826462
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9159812
• LogD (pH = 7.4): 0.85803556
• Log P: 1.7035971
• 摩尔折射率: 95.9184 cm^3
• 极化性: 38.2143 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.52
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3