9-[2-(4-chloro-2-methylphenoxy)acetyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 555433
• 分子式: C18H23ClN2O4
• 平均质量: 366.83922
• 单一同位素质量: 366.13463491
• SMILES: N1(C(=O)COC2(C1)CCN(C(=O)COc1c(cc(cc1)Cl)C)CC2)C
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCC2(CC1)OCC(=O)N(C2)C
• InChI: InChI=1S/C18H23ClN2O4/c1-13-9-14(19)3-4-15(13)24-10-17(23)21-7-5-18(6-8-21)12-20(2)16(22)11-25-18/h3-4,9H,5-8,10-12H2,1-2H3
• InChIKey: BKEQOCGYDDKBLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4-chloro-2-methylphenoxy)acetyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(4-chloro-2-methylphenoxy)acetyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-chloro-2-methylphenoxy)acetyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.584034
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.88325614
• LogD (pH = 7.4): 0.88325614
• Log P: 0.88325614
• 摩尔折射率: 94.1637 cm^3
• 极化性: 36.612747 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.92
• LOG S: -3.51
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3