(3aR,6aR)-2-(2-methoxyacetyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 842989
• 分子式: C14H21N5O3S
• 平均质量: 339.41324
• 单一同位素质量: 339.13651056
• SMILES: [C@@]12(CN(C(=O)COC)C[C@H]1CNC2)C(=O)NCc1c(nns1)C
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1snnc1C
• InChI: InChI=1S/C14H21N5O3S/c1-9-11(23-18-17-9)4-16-13(21)14-7-15-3-10(14)5-19(8-14)12(20)6-22-2/h10,15H,3-8H2,1-2H3,(H,16,21)/t10-,14-/m1/s1
• InChIKey: FAUVWBXZCAWPEY-QMTHXVAHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(2-methoxyacetyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-(2-methoxyacetyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-(methoxyacetyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.601812
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.1228743
• LogD (pH = 7.4): -4.7176523
• Log P: -1.8894848
• 摩尔折射率: 85.0927 cm^3
• 极化性: 32.597885 Å^3
• 极化表面积: 96.45 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: 6
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.19
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5