(3aS,6aS)-2-cyclopentanecarbonyl-5-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 669906
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1nc(oc1)C(C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1coc(n1)C(C)C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C20H29N3O4/c1-13(2)17-21-16(10-27-17)9-22-7-15-8-23(12-20(15,11-22)19(25)26)18(24)14-5-3-4-6-14/h10,13-15H,3-9,11-12H2,1-2H3,(H,25,26)/t15-,20-/m0/s1
• InChIKey: JCUDOJYTNFEEHP-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentanecarbonyl-5-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopentanecarbonyl-5-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-[(2-isopropyl-1,3-oxazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4391208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2264184
• LogD (pH = 7.4): -1.3761237
• Log P: -1.2296228
• 摩尔折射率: 98.972 cm^3
• 极化性: 38.65046 Å^3
• 极化表面积: 86.88 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: 1
• Log P: 1.42
• LOG S: -3.15
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5