9-[3-(4-hydroxyphenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 575069
• 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)CCc1ccc(cc1)O)CC2)CC1OCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C23H32N2O4/c26-19-6-3-18(4-7-19)5-8-21(27)24-13-11-23(12-14-24)10-9-22(28)25(17-23)16-20-2-1-15-29-20/h3-4,6-7,20,26H,1-2,5,8-17H2
• InChIKey: VPZUKGAQTGILGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(4-hydroxyphenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(4-hydroxyphenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(4-hydroxyphenyl)propanoyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.505264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6954963
• LogD (pH = 7.4): 1.6921642
• Log P: 1.6955394
• 摩尔折射率: 110.9799 cm^3
• 极化性: 43.17226 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: 1.42
• LOG S: -2.75
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5