4-[(2R,3R)-1'-benzoyl-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one

• ChemBase编号: 636106
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: C12([C@H]([C@H](N3CC(=O)NCC3)c3c1cccc3)O)CCN(C(=O)c1ccccc1)CC2
• Canonical SMILES: O=C1NCCN(C1)[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1ccccc1
• InChI: InChI=1S/C24H27N3O3/c28-20-16-27(15-12-25-20)21-18-8-4-5-9-19(18)24(22(21)29)10-13-26(14-11-24)23(30)17-6-2-1-3-7-17/h1-9,21-22,29H,10-16H2,(H,25,28)/t21-,22+/m1/s1
• InChIKey: HYHQTXYDSXHQPC-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3R)-1'-benzoyl-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one
• IUPAC传统名: 4-[(2R,3R)-1'-benzoyl-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one
• 别名: 4-[(2R*,3R*)-1'-benzoyl-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.749879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07360753
• LogD (pH = 7.4): 1.1148487
• Log P: 1.1743011
• 摩尔折射率: 114.7138 cm^3
• 极化性: 44.173336 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -3.17
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2