(3aR,6aR)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-(2-methoxyacetyl)-N-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 634789
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: [C@]12(C(=O)N(Cc3n4c(nc3)cccc4)C)CN(C(=O)COC)C[C@H]1CNC2
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C19H25N5O3/c1-22(10-15-8-21-16-5-3-4-6-24(15)16)18(26)19-12-20-7-14(19)9-23(13-19)17(25)11-27-2/h3-6,8,14,20H,7,9-13H2,1-2H3/t14-,19-/m1/s1
• InChIKey: OGBAYKPMHSXOBG-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.823528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.6842213
• LogD (pH = 7.4): -4.665639
• Log P: -1.8120512
• 摩尔折射率: 101.0717 cm^3
• 极化性: 38.593094 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.41
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5