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

• ChemBase编号: 406970
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: [C@@H]12[C@@H]([C@@](N[C@@H]1c1ccc(C#CCCO)cc1)(CO)CC)CN(C2)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)[C@H]1N[C@@]([C@@H]2[C@H]1CN(C2)C)(CC)CO
• InChI: InChI=1S/C20H28N2O2/c1-3-20(14-24)18-13-22(2)12-17(18)19(21-20)16-9-7-15(8-10-16)6-4-5-11-23/h7-10,17-19,21,23-24H,3,5,11-14H2,1-2H3/t17-,18+,19-,20+/m1/s1
• InChIKey: NPRKGCHFBYCLNJ-WCIQWLHISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.706502
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.0982223
• LogD (pH = 7.4): -2.0526338
• Log P: 1.3321042
• 摩尔折射率: 94.9132 cm^3
• 极化性: 37.839188 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: 1.2
• LOG S: -1.61
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6