2-{3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]phenoxy}-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 657608
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2cc(OCC(=O)N3CCCCC3)ccc2)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(N1CCCCC1)COc1cccc(c1)C(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C20H27N3O3/c24-19(22-8-2-1-3-9-22)14-26-17-6-4-5-15(11-17)20(25)23-10-7-16-12-21-13-18(16)23/h4-6,11,16,18,21H,1-3,7-10,12-14H2/t16-,18+/m0/s1
• InChIKey: XSEMWZJGEBDLPN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]phenoxy}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{3-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]phenoxy}-1-(piperidin-1-yl)ethanone
• 别名: (3aS,6aS)-1-[3-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• Acid pKa: 16.58669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5621047
• LogD (pH = 7.4): -2.1763773
• Log P: 0.67191505
• 摩尔折射率: 99.211 cm^3
• 极化性: 38.33494 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.25
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4