(3aR,6aR)-2-(2-methoxyacetyl)-N-methyl-N-(thiophen-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 744593
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: [C@]12(C(=O)N(Cc3cscc3)C)CN(C(=O)COC)C[C@H]1CNC2
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C16H23N3O3S/c1-18(6-12-3-4-23-9-12)15(21)16-10-17-5-13(16)7-19(11-16)14(20)8-22-2/h3-4,9,13,17H,5-8,10-11H2,1-2H3/t13-,16-/m1/s1
• InChIKey: SPXJXLVBYKNFQX-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.823528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.971297
• LogD (pH = 7.4): -3.5659018
• Log P: -0.73791397
• 摩尔折射率: 88.4216 cm^3
• 极化性: 34.308567 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.66
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5