4-{4-[(1S,3S,3aR,6aS)-3-(hydroxymethyl)-5-methyl-3-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]phenyl}but-3-yn-1-ol

• ChemBase编号: 700433
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: [C@@H]12[C@](N[C@@H]([C@@H]1CN(C2)C)c1ccc(C#CCCO)cc1)(c1ccccc1)CO
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccc(cc1)C#CCCO)c1ccccc1
• InChI: InChI=1S/C24H28N2O2/c1-26-15-21-22(16-26)24(17-28,20-8-3-2-4-9-20)25-23(21)19-12-10-18(11-13-19)7-5-6-14-27/h2-4,8-13,21-23,25,27-28H,6,14-17H2,1H3/t21-,22+,23-,24-/m1/s1
• InChIKey: ZXWMNGAJPCDWTQ-UEQSERJNSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1S,3S,3aR,6aS)-3-(hydroxymethyl)-5-methyl-3-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]phenyl}but-3-yn-1-ol
• IUPAC传统名: 4-{4-[(1S,3S,3aR,6aS)-3-(hydroxymethyl)-5-methyl-3-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]phenyl}but-3-yn-1-ol
• 别名: 4-{4-[(1S*,3S*,3aR*,6aS*)-3-(hydroxymethyl)-5-methyl-3-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl]phenyl}but-3-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.622471
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0706842
• LogD (pH = 7.4): -0.6828116
• Log P: 2.177247
• 摩尔折射率: 110.2532 cm^3
• 极化性: 43.7635 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 3
• Log P: 1.84
• LOG S: -2.51
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6