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

• ChemBase编号: 498096
• 分子式: C12H17N3O2S
• 平均质量: 267.34728
• 单一同位素质量: 267.1041478
• SMILES: [C@@]12([C@H](CN(C1)Cc1ncsc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1cscn1)C(=O)O
• InChI: InChI=1S/C12H17N3O2S/c1-14-2-9-3-15(4-10-5-18-8-13-10)7-12(9,6-14)11(16)17/h5,8-9H,2-4,6-7H2,1H3,(H,16,17)/t9-,12-/m0/s1
• InChIKey: MUIOWFVZBDGUIK-CABZTGNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6880882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.666525
• LogD (pH = 7.4): -2.8516948
• Log P: -2.8311546
• 摩尔折射率: 68.9565 cm^3
• 极化性: 26.83354 Å^3
• 极化表面积: 56.67 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: -0.1
• LOG S: -3.13
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3