4-{3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 711725
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H28N2O2/c1-19(2,23)9-7-14-5-4-6-15(11-14)18(22)21-12-16-8-10-20(3)17(16)13-21/h4-6,11,16-17,23H,7-10,12-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: KLYYINIKOHNHIV-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9554487
• LogD (pH = 7.4): 0.79840916
• Log P: 1.9069071
• 摩尔折射率: 93.4292 cm^3
• 极化性: 35.868027 Å^3
• 极化表面积: 43.78 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: 0.81
• LOG S: -2.2
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4