(3aS,6aS)-2-methyl-5-[4-(piperidin-1-ylmethyl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 647964
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ccc(CN3CCCCC3)cc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc(cc1)CN1CCCCC1)C(=O)O
• InChI: InChI=1S/C21H29N3O3/c1-22-12-18-13-24(15-21(18,14-22)20(26)27)19(25)17-7-5-16(6-8-17)11-23-9-3-2-4-10-23/h5-8,18H,2-4,9-15H2,1H3,(H,26,27)/t18-,21-/m0/s1
• InChIKey: SAFAEGZTXBJDDH-RXVVDRJESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methyl-5-[4-(piperidin-1-ylmethyl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methyl-5-[4-(piperidin-1-ylmethyl)benzoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-methyl-5-[4-(piperidin-1-ylmethyl)benzoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9658148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5032473
• LogD (pH = 7.4): -2.8288171
• Log P: -1.6797147
• 摩尔折射率: 105.2841 cm^3
• 极化性: 40.31996 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 0.85
• LOG S: -2.63
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4