4-(4-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 736054
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: N1(C[C@H]2[C@H](N(CC2)C)C1)Cc1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C19H26N2O/c1-19(2,22)10-8-15-4-6-16(7-5-15)12-21-13-17-9-11-20(3)18(17)14-21/h4-7,17-18,22H,9,11-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: JSTHYAODQLEGSF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 2-methyl-4-(4-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}phenyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.716017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4238242
• LogD (pH = 7.4): -8.857558E-4
• Log P: 2.2909255
• 摩尔折射率: 89.376 cm^3
• 极化性: 35.397167 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.25
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4