(3aS,6aS)-2-cyclohexyl-5-({3-[(dimethylamino)methyl]phenyl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 792037
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1cc(CN(C)C)ccc1)C(=O)O
• Canonical SMILES: CN(Cc1cccc(c1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O)C
• InChI: InChI=1S/C23H35N3O2/c1-24(2)12-18-7-6-8-19(11-18)13-25-14-20-15-26(21-9-4-3-5-10-21)17-23(20,16-25)22(27)28/h6-8,11,20-21H,3-5,9-10,12-17H2,1-2H3,(H,27,28)/t20-,23-/m0/s1
• InChIKey: PLBUPMZKNZEGLO-REWPJTCUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclohexyl-5-({3-[(dimethylamino)methyl]phenyl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclohexyl-5-({3-[(dimethylamino)methyl]phenyl}methyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-cyclohexyl-5-{3-[(dimethylamino)methyl]benzyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8752735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.2585435
• LogD (pH = 7.4): -1.8951172
• Log P: 0.15182987
• 摩尔折射率: 113.8272 cm^3
• 极化性: 44.53832 Å^3
• 极化表面积: 47.02 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: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -7.07
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6