4-[(1S,3S,3aR,6aS)-5-ethyl-3-(hydroxymethyl)-3-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]phenol

• ChemBase编号: 491224
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: [C@@H]12[C@](N[C@@H]([C@@H]1CN(C2)CC)c1ccc(cc1)O)(c1ccccc1)CO
• Canonical SMILES: CCN1C[C@@H]2[C@H](C1)[C@@](N[C@@H]2c1ccc(cc1)O)(CO)c1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-2-23-12-18-19(13-23)21(14-24,16-6-4-3-5-7-16)22-20(18)15-8-10-17(25)11-9-15/h3-11,18-20,22,24-25H,2,12-14H2,1H3/t18-,19+,20-,21-/m1/s1
• InChIKey: QOZXAAJSLOLSIT-PLACYPQZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,3S,3aR,6aS)-5-ethyl-3-(hydroxymethyl)-3-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]phenol
• IUPAC传统名: 4-[(1S,3S,3aR,6aS)-5-ethyl-3-(hydroxymethyl)-3-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]phenol
• 别名: 4-[(1S*,3S*,3aR*,6aS*)-5-ethyl-3-(hydroxymethyl)-3-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl]phenol

理论计算性质

JChem

• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.38047
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1158953
• LogD (pH = 7.4): -0.6900356
• Log P: 1.3248293
• 摩尔折射率: 99.7799 cm^3
• 极化性: 39.326355 Å^3

Provided by Chembridge

• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: 2.36
• LOG S: -2.1