methyl (3aS,6aS)-2-({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate

• ChemBase编号: 716356
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: [C@@]12([C@H](CN(C1)Cc1cc(c(cc1)O)CN(C)C)CN(C2)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@]12CN(C[C@@H]2CN(C1)C)Cc1ccc(c(c1)CN(C)C)O
• InChI: InChI=1S/C19H29N3O3/c1-20(2)9-15-7-14(5-6-17(15)23)8-22-11-16-10-21(3)12-19(16,13-22)18(24)25-4/h5-7,16,23H,8-13H2,1-4H3/t16-,19-/m0/s1
• InChIKey: VTOZXKHQWPKFLH-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3aS,6aS)-2-({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
• IUPAC传统名: methyl (3aS,6aS)-2-({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
• 别名: methyl (3aS*,6aS*)-2-{3-[(dimethylamino)methyl]-4-hydroxybenzyl}-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylate

理论计算性质

JChem

• Acid pKa: 8.178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.906084
• LogD (pH = 7.4): -2.7257617
• Log P: -0.39996493
• 摩尔折射率: 99.563 cm^3
• 极化性: 38.751305 Å^3
• 极化表面积: 56.25 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: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.29
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6