9-[2-(2-methylphenoxy)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 598975
• 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)COc1c(C)cccc1)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)COc1ccccc1C
• InChI: InChI=1S/C23H32N2O4/c1-18-5-2-3-7-20(18)29-16-22(27)24-12-10-23(11-13-24)9-8-21(26)25(17-23)15-19-6-4-14-28-19/h2-3,5,7,19H,4,6,8-17H2,1H3
• InChIKey: QCXUERRZAVKRKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.585861
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7505208
• LogD (pH = 7.4): 1.7505212
• Log P: 1.7505212
• 摩尔折射率: 110.6794 cm^3
• 极化性: 43.170013 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.74
• LOG S: -3.61
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5