9-(2-hydroxy-5-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 552666
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)O
• InChI: InChI=1S/C22H30N2O4/c1-16-4-5-19(25)18(13-16)21(27)23-10-8-22(9-11-23)7-6-20(26)24(15-22)14-17-3-2-12-28-17/h4-5,13,17,25H,2-3,6-12,14-15H2,1H3
• InChIKey: ZLMKEPKKRKIHMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxy-5-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-hydroxy-5-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-hydroxy-5-methylbenzoyl)-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.531075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.433825
• LogD (pH = 7.4): 2.4034612
• Log P: 2.4342268
• 摩尔折射率: 107.3687 cm^3
• 极化性: 41.047565 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: 1.11
• LOG S: -2.39
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3