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

• ChemBase编号: 690331
• 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)C1CCCCC1)CN(C2)Cc1nc(sc1)C)C(=O)O
• Canonical SMILES: Cc1scc(n1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C18H27N3O2S/c1-13-19-15(10-24-13)9-20-7-14-8-21(16-5-3-2-4-6-16)12-18(14,11-20)17(22)23/h10,14,16H,2-9,11-12H2,1H3,(H,22,23)/t14-,18-/m0/s1
• InChIKey: HMLUYPGTNYCSNS-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclohexyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclohexyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-cyclohexyl-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: 3.0837224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8415341
• LogD (pH = 7.4): -0.9375204
• Log P: -0.8981511
• 摩尔折射率: 94.4114 cm^3
• 极化性: 37.038586 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: 2.63
• LOG S: -6.06
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4