(3aR,6aR)-N,2-dimethyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 326874
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: [C@@]12(C(=O)N(Cc3nc4c(c(=O)[nH]3)scc4)C)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)N(Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C16H21N5O2S/c1-20-6-10-5-17-8-16(10,9-20)15(23)21(2)7-12-18-11-3-4-24-13(11)14(22)19-12/h3-4,10,17H,5-9H2,1-2H3,(H,18,19,22)/t10-,16-/m1/s1
• InChIKey: WUNJUXWEKHKIKF-QLJPJBMISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N,2-dimethyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N,2-dimethyl-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N,2-dimethyl-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 8.997987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.5486317
• LogD (pH = 7.4): -4.067217
• Log P: -1.953206
• 摩尔折射率: 93.6993 cm^3
• 极化性: 34.935486 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.16
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3