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

• ChemBase编号: 427512
• 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)Cc1sc(nc1C)C)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: Cc1nc(c(s1)CN1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O)C
• InChI: InChI=1S/C18H27N3O2S/c1-12-16(24-13(2)19-12)9-21-8-15-7-20(6-14-4-3-5-14)10-18(15,11-21)17(22)23/h14-15H,3-11H2,1-2H3,(H,22,23)/t15-,18-/m1/s1
• InChIKey: VHCMIJYNNPCYAA-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.220532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.569155
• LogD (pH = 7.4): -1.8369045
• Log P: -1.3193624
• 摩尔折射率: 94.838 cm^3
• 极化性: 36.958145 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.95
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5