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

• ChemBase编号: 603360
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc3N(C(=O)COc3cc1)C)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc2c(c1)N(C)C(=O)CO2)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-19-6-12-7-21(10-18(12,9-19)17(24)25)16(23)11-3-4-14-13(5-11)20(2)15(22)8-26-14/h3-5,12H,6-10H2,1-2H3,(H,24,25)/t12-,18-/m0/s1
• InChIKey: NIAHPWCIIJUOKG-SGTLLEGYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methyl-5-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methyl-5-(4-methyl-3-oxo-2H-1,4-benzoxazine-6-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-methyl-5-[(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6983333
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.55772
• LogD (pH = 7.4): -3.560986
• Log P: -3.5574372
• 摩尔折射率: 92.4824 cm^3
• 极化性: 35.246204 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: -1.15
• LOG S: -2.15
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 2