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

• ChemBase编号: 538299
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1noc(c1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C19H29N3O3/c1-13(2)17-7-15(20-25-17)10-21-8-14-9-22(16-5-3-4-6-16)12-19(14,11-21)18(23)24/h7,13-14,16H,3-6,8-12H2,1-2H3,(H,23,24)/t14-,19-/m1/s1
• InChIKey: BYWRDUJUAJBCGH-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7903695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.477446
• LogD (pH = 7.4): -0.7001558
• Log P: -0.6729016
• 摩尔折射率: 95.7486 cm^3
• 极化性: 37.090767 Å^3
• 极化表面积: 69.81 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: 2.38
• LOG S: -5.84
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5