(3aS,6aS)-2-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 753224
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1C[C@@]2([C@H](C1)CN(C2)CCC)C(=O)O
• Canonical SMILES: CCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1sc(nc1C)C(C)C)C(=O)O
• InChI: InChI=1S/C18H27N3O3S/c1-5-6-20-7-13-8-21(10-18(13,9-20)17(23)24)16(22)14-12(4)19-15(25-14)11(2)3/h11,13H,5-10H2,1-4H3,(H,23,24)/t13-,18-/m0/s1
• InChIKey: YPVPUNRAZBPZSE-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-5-propyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-5-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3721683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0366253
• LogD (pH = 7.4): -1.0352001
• Log P: -1.0344995
• 摩尔折射率: 97.0981 cm^3
• 极化性: 37.217148 Å^3
• 极化表面积: 73.74 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: 1.6
• LOG S: -3.23
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5