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

• ChemBase编号: 337913
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1c(C)cc(n(c1=O)C)C)C(=O)O
• InChI: InChI=1S/C17H23N3O4/c1-10-5-11(2)19(4)14(21)13(10)15(22)20-7-12-6-18(3)8-17(12,9-20)16(23)24/h5,12H,6-9H2,1-4H3,(H,23,24)/t12-,17-/m0/s1
• InChIKey: UDCWZERJSLWTEC-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-methyl-5-[(1,4,6-trimethyl-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: 3.225219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5616608
• LogD (pH = 7.4): -3.56321
• Log P: -3.560451
• 摩尔折射率: 90.4026 cm^3
• 极化性: 33.884193 Å^3
• 极化表面积: 81.16 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: 1
• Log P: -1.31
• LOG S: -1.82
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 2