(3aR,6aR)-2-cyclopentyl-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 840983
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCc1nc2n(c1)ccs2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C18H25N5OS/c24-16(20-8-14-10-22-5-6-25-17(22)21-14)18-11-19-7-13(18)9-23(12-18)15-3-1-2-4-15/h5-6,10,13,15,19H,1-4,7-9,11-12H2,(H,20,24)/t13-,18-/m1/s1
• InChIKey: MFJMNLDBLRIGQL-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-cyclopentyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.87483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.9928393
• LogD (pH = 7.4): -4.335995
• Log P: 0.4613739
• 摩尔折射率: 109.0399 cm^3
• 极化性: 37.999207 Å^3
• 极化表面积: 61.67 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: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.6
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4