(3aR,6aS)-5-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 617929
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cc(CN2CCOCC2)ccc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1cccc(c1)CN1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c23-17-16-11-22(13-19(16,12-20-17)18(24)25)10-15-3-1-2-14(8-15)9-21-4-6-26-7-5-21/h1-3,8,16H,4-7,9-13H2,(H,20,23)(H,24,25)/t16-,19+/m0/s1
• InChIKey: YPCTYGNZKFZWIZ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[3-(morpholin-4-ylmethyl)benzyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1539881
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8234982
• LogD (pH = 7.4): -2.780957
• Log P: -2.743652
• 摩尔折射率: 96.664 cm^3
• 极化性: 37.5675 Å^3
• 极化表面积: 82.11 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: 6
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.39
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5