3-[(1S,3S,3aR,6aS)-3-(hydroxymethyl)-5-methyl-3-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]-2-chloro-6-methoxyphenol

• ChemBase编号: 838118
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: [C@H]1([C@H]2[C@@H]([C@](N1)(c1ccccc1)CO)CN(C2)C)c1c(c(c(cc1)OC)O)Cl
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccc(c(c1Cl)O)OC)c1ccccc1
• InChI: InChI=1S/C21H25ClN2O3/c1-24-10-15-16(11-24)21(12-25,13-6-4-3-5-7-13)23-19(15)14-8-9-17(27-2)20(26)18(14)22/h3-9,15-16,19,23,25-26H,10-12H2,1-2H3/t15-,16+,19-,21-/m1/s1
• InChIKey: KDMJCDMPHOFINT-NNNWTRQLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,3S,3aR,6aS)-3-(hydroxymethyl)-5-methyl-3-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]-2-chloro-6-methoxyphenol
• IUPAC传统名: 3-[(1S,3S,3aR,6aS)-3-(hydroxymethyl)-5-methyl-3-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]-2-chloro-6-methoxyphenol
• 别名: 2-chloro-3-[(1S*,3S*,3aR*,6aS*)-3-(hydroxymethyl)-5-methyl-3-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl]-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.215806
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8593513
• LogD (pH = 7.4): 0.6653626
• Log P: 1.3721395
• 摩尔折射率: 106.2993 cm^3
• 极化性: 41.877697 Å^3
• 极化表面积: 64.96 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: 5
• 质子供体: 3
• Log P: 2.15
• LOG S: -2.87
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4