9-(3-hydroxy-2-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 376325
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C22H30N2O4/c1-16-18(5-2-6-19(16)25)21(27)23-11-9-22(10-12-23)8-7-20(26)24(15-22)14-17-4-3-13-28-17/h2,5-6,17,25H,3-4,7-15H2,1H3
• InChIKey: QGOFCMWSRQMUGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-hydroxy-2-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-hydroxy-2-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-hydroxy-2-methylbenzoyl)-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.277445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7841542
• LogD (pH = 7.4): 1.7785403
• Log P: 1.7842267
• 摩尔折射率: 107.3687 cm^3
• 极化性: 41.047832 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.08
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3