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

• ChemBase编号: 682038
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1sc(nc1C)C)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H27N3O3S/c1-12-16(26-13(2)20-12)7-17(23)22-9-14-8-21(15-5-3-4-6-15)10-19(14,11-22)18(24)25/h14-15H,3-11H2,1-2H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: NVFTTWAZQORBRT-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.908974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.832062
• LogD (pH = 7.4): -1.8223716
• Log P: -1.8224233
• 摩尔折射率: 99.0887 cm^3
• 极化性: 38.522926 Å^3
• 极化表面积: 73.74 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: 2.15
• LOG S: -3.79
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4