2-[2-(4-chloro-2-methylphenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 856189
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: C12(C(=O)NCCC2)CN(C(=O)COc2c(cc(cc2)Cl)C)CC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C17H21ClN2O3/c1-12-9-13(18)3-4-14(12)23-10-15(21)20-8-6-17(11-20)5-2-7-19-16(17)22/h3-4,9H,2,5-8,10-11H2,1H3,(H,19,22)
• InChIKey: LRFNYSXAJXBBAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-chloro-2-methylphenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(4-chloro-2-methylphenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-chloro-2-methylphenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.92121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7796663
• LogD (pH = 7.4): 1.7796663
• Log P: 1.7796664
• 摩尔折射率: 87.7836 cm^3
• 极化性: 34.052414 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.71
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3