(3aS,6aS)-2-(1-propylpiperidin-4-yl)-5-(pyridin-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 426120
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: [C@@]12([C@H](CN(C1)C1CCN(CC1)CCC)CN(C2)Cc1ccncc1)C(=O)O
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C21H32N4O2/c1-2-9-23-10-5-19(6-11-23)25-14-18-13-24(12-17-3-7-22-8-4-17)15-21(18,16-25)20(26)27/h3-4,7-8,18-19H,2,5-6,9-16H2,1H3,(H,26,27)/t18-,21-/m0/s1
• InChIKey: MRHIHZXJEVSRDW-RXVVDRJESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.52954
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.092325
• LogD (pH = 7.4): -2.770254
• Log P: -1.8799466
• 摩尔折射率: 106.8371 cm^3
• 极化性: 41.794487 Å^3
• 极化表面积: 59.91 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: 1.85
• LOG S: -4.27
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6