9-{2-[4-(hydroxymethyl)phenyl]acetyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 548242
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1ccc(cc1)CO)CC2)CC1OCCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C23H32N2O4/c26-16-19-5-3-18(4-6-19)14-22(28)24-11-9-23(10-12-24)8-7-21(27)25(17-23)15-20-2-1-13-29-20/h3-6,20,26H,1-2,7-17H2
• InChIKey: LHCDOOUJOCFFFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-[4-(hydroxymethyl)phenyl]acetyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{2-[4-(hydroxymethyl)phenyl]acetyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[4-(hydroxymethyl)phenyl]acetyl}-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7871859
• LogD (pH = 7.4): 0.7871862
• Log P: 0.7871862
• 摩尔折射率: 111.2139 cm^3
• 极化性: 43.180416 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.51
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5