8-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 723197
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CCC2(OC(=O)NC2)CC1)O
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O4/c25-18-21(27,8-4-11-24(18)12-7-17-5-2-1-3-6-17)16-23-13-9-20(10-14-23)15-22-19(26)28-20/h1-3,5-6,27H,4,7-16H2,(H,22,26)
• InChIKey: AUDHATICWICJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.310408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4656684
• LogD (pH = 7.4): -0.8646886
• Log P: 0.7268656
• 摩尔折射率: 104.969 cm^3
• 极化性: 41.042282 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.83
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5