(3aR,6aR)-2-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 541197
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: [C@@]12(CN(c3nc(N4CCC(CC4)O)ccn3)C[C@H]1CNC2)C(=O)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1C[C@@H]2[C@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C16H23N5O3/c22-12-2-5-20(6-3-12)13-1-4-18-15(19-13)21-8-11-7-17-9-16(11,10-21)14(23)24/h1,4,11-12,17,22H,2-3,5-10H2,(H,23,24)/t11-,16-/m1/s1
• InChIKey: AEMKISUYDSRYDW-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[4-(4-hydroxy-1-piperidinyl)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Log P: -2.7472515
• 摩尔折射率: 89.9382 cm^3
• 极化性: 33.459904 Å^3
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 2.8348837
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.9011068
• LogD (pH = 7.4): -2.859359

Provided by Chembridge

• Log P: 0.59
• LOG S: -4.21
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 3