(3aR,6aS)-1-oxo-5-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 500888
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: [C@]12([C@H](C(=O)NC2)CN(C1)C(=O)CN1Cc2c(OCC1)cccc2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)CN1CCOc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c22-15(9-20-5-6-26-14-4-2-1-3-12(14)7-20)21-8-13-16(23)19-10-18(13,11-21)17(24)25/h1-4,13H,5-11H2,(H,19,23)(H,24,25)/t13-,18+/m0/s1
• InChIKey: STABANNQJNOKAV-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-1-oxo-5-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5368025
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4970307
• LogD (pH = 7.4): -4.147805
• Log P: -3.4815679
• 摩尔折射率: 91.2412 cm^3
• 极化性: 35.46361 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.13
• LOG S: -3.02
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3