2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 340423
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)NCC1OC2(CCN(C(=O)Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(CN1C(=O)c2c(C1=O)cccc2)NCC1CCC2(O1)CCN(CC2)C(=O)Cc1ccccc1
• InChI: InChI=1S/C27H29N3O5/c31-23(18-30-25(33)21-8-4-5-9-22(21)26(30)34)28-17-20-10-11-27(35-20)12-14-29(15-13-27)24(32)16-19-6-2-1-3-7-19/h1-9,20H,10-18H2,(H,28,31)
• InChIKey: BVVOGZYJKSYCKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dioxoisoindol-2-yl)-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{[8-(phenylacetyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.720562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2422138
• LogD (pH = 7.4): 1.2422138
• Log P: 1.2422138
• 摩尔折射率: 129.6035 cm^3
• 极化性: 49.347553 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.83
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 6