(3aS,6aS)-2-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 414735
• 分子式: C15H18ClN3O4
• 平均质量: 339.77412
• 单一同位素质量: 339.09858375
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1C[C@@]2([C@H](C1)CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C15H18ClN3O4/c1-7-10(12(20)18-8(2)11(7)16)13(21)19-4-9-3-17-5-15(9,6-19)14(22)23/h9,17H,3-6H2,1-2H3,(H,18,20)(H,22,23)/t9-,15-/m0/s1
• InChIKey: ZLFCAGOHLRADGP-VFZGTOFNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(5-chloro-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1539412
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4007642
• LogD (pH = 7.4): -3.4012644
• Log P: -3.3997147
• 摩尔折射率: 84.9274 cm^3
• 极化性: 32.128433 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.51
• LOG S: -1.7
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 2