(3aR,6aR)-2-cyclopentyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 445432
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1nc(sc1)C)C(=O)O
• Canonical SMILES: Cc1scc(n1)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C17H25N3O2S/c1-12-18-14(9-23-12)8-19-6-13-7-20(15-4-2-3-5-15)11-17(13,10-19)16(21)22/h9,13,15H,2-8,10-11H2,1H3,(H,21,22)/t13-,17-/m1/s1
• InChIKey: LMPXMELMHFGLPE-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0272117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2766256
• LogD (pH = 7.4): -1.3811464
• Log P: -1.3429017
• 摩尔折射率: 89.8104 cm^3
• 极化性: 35.20276 Å^3
• 极化表面积: 56.67 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: 2.06
• LOG S: -5.47
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4