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

• ChemBase编号: 552921
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: [C@@]12([C@H](CN(c3sc(nn3)C)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Cc1nnc(s1)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C15H22N4O2S/c1-10-16-17-14(22-10)19-7-11-6-18(12-4-2-3-5-12)8-15(11,9-19)13(20)21/h11-12H,2-9H2,1H3,(H,20,21)/t11-,15-/m0/s1
• InChIKey: PALLWVAFCJTYFD-NHYWBVRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.510254
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4592634
• LogD (pH = 7.4): -1.4557894
• Log P: -1.4557654
• 摩尔折射率: 85.8146 cm^3
• 极化性: 32.164158 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -4.71
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3