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

• ChemBase编号: 832239
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: [C@@]12(CN(C(=O)C3CC3)C[C@H]1CNC2)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1cn2c(n1)SCC2)C1CC1
• InChI: InChI=1S/C17H23N5O2S/c23-14(11-1-2-11)22-7-12-5-18-9-17(12,10-22)15(24)19-6-13-8-21-3-4-25-16(21)20-13/h8,11-12,18H,1-7,9-10H2,(H,19,24)/t12-,17-/m1/s1
• InChIKey: OPNOCYFYUCPKTM-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopropanecarbonyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopropanecarbonyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-N-(2,3-dihydroimidazo[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: 13.732907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.995628
• LogD (pH = 7.4): -3.5489137
• Log P: -0.7201795
• 摩尔折射率: 95.1606 cm^3
• 极化性: 36.982285 Å^3
• 极化表面积: 79.26 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: 0.62
• LOG S: -2.37
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4