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

• ChemBase编号: 775614
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1nc(sc1C)C)C(=O)O
• Canonical SMILES: Cc1sc(c(n1)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)C
• InChI: InChI=1S/C18H27N3O2S/c1-12-16(19-13(2)24-12)9-20-7-14-8-21(15-5-3-4-6-15)11-18(14,10-20)17(22)23/h14-15H,3-11H2,1-2H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: VTAIIELOROJOPH-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1580045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.942335
• LogD (pH = 7.4): -0.7784595
• Log P: -0.69826823
• 摩尔折射率: 94.8667 cm^3
• 极化性: 36.96011 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: 2.52
• LOG S: -5.97
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4