[(1S,3R,3aS,6aR)-3-[(3Z)-hex-3-en-1-yl]-5-methyl-1-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 496596
• 分子式: C20H30N2O
• 平均质量: 314.465
• 单一同位素质量: 314.23581359
• SMILES: [C@@H]12[C@](N[C@@H]([C@@H]1CN(C2)C)CC/C=C\CC)(c1ccccc1)CO
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)CC/C=C\CC)c1ccccc1
• InChI: InChI=1S/C20H30N2O/c1-3-4-5-9-12-19-17-13-22(2)14-18(17)20(15-23,21-19)16-10-7-6-8-11-16/h4-8,10-11,17-19,21,23H,3,9,12-15H2,1-2H3/b5-4-/t17-,18+,19-,20-/m1/s1
• InChIKey: KZHCESSOGJYCQQ-JUHUJRHYSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,3R,3aS,6aR)-3-[(3Z)-hex-3-en-1-yl]-5-methyl-1-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1S,3R,3aS,6aR)-3-[(3Z)-hex-3-en-1-yl]-5-methyl-1-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: {(1S*,3R*,3aS*,6aR*)-3-[(3Z)-hex-3-en-1-yl]-5-methyl-1-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.672571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7047203
• LogD (pH = 7.4): -0.7040811
• Log P: 2.7533019
• 摩尔折射率: 97.231 cm^3
• 极化性: 38.12383 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -3.46
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6