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

• ChemBase编号: 765508
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CCC2(OC(=O)N(C2)C)CC1)O
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O4/c1-23-16-21(29-20(23)27)10-14-24(15-11-21)17-22(28)9-5-12-25(19(22)26)13-8-18-6-3-2-4-7-18/h2-4,6-7,28H,5,8-17H2,1H3
• InChIKey: NDTWZOKXCJAIIQ-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}-3-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}-3-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}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.444978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2183657
• LogD (pH = 7.4): -0.59745026
• Log P: 0.9505417
• 摩尔折射率: 109.8657 cm^3
• 极化性: 42.879177 Å^3
• 极化表面积: 73.32 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: 1
• Log P: 2.05
• LOG S: -3.88
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5