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

• ChemBase编号: 640598
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: [C@@]12(CN(c3ncccn3)C[C@H]1CNC2)C(=O)NCc1c(nns1)C
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)c1ncccn1)NCc1snnc1C
• InChI: InChI=1S/C15H19N7OS/c1-10-12(24-21-20-10)6-19-13(23)15-8-16-5-11(15)7-22(9-15)14-17-3-2-4-18-14/h2-4,11,16H,5-9H2,1H3,(H,19,23)/t11-,15-/m1/s1
• InChIKey: LOHDHJLEZISOOL-IAQYHMDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.332915
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.5303838
• LogD (pH = 7.4): -3.0926604
• Log P: -0.2958617
• 摩尔折射率: 91.4769 cm^3
• 极化性: 34.05387 Å^3
• 极化表面积: 95.93 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: 2
• Log P: 0.25
• LOG S: -3.24
• 极化表面积: 95.93 Å^2
• 可自由旋转的化学键: 4