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

• ChemBase编号: 726198
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1nc(sc1C)C)C(=O)O
• Canonical SMILES: Cc1sc(c(n1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O)C
• InChI: InChI=1S/C18H27N3O3S/c1-12-16(19-13(2)25-12)9-20-7-14-8-21(15-3-5-24-6-4-15)11-18(14,10-20)17(22)23/h14-15H,3-11H2,1-2H3,(H,22,23)/t14-,18-/m0/s1
• InChIKey: CIPZTFPNNOBOJF-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0731282
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3514926
• LogD (pH = 7.4): -2.174939
• Log P: -2.0921345
• 摩尔折射率: 96.929 cm^3
• 极化性: 37.680016 Å^3
• 极化表面积: 65.9 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: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -6.39
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4