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

• ChemBase编号: 858007
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COc1cc(ccc1)C)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)COc2cccc(c2)C)CCC1=O
• InChI: InChI=1S/C21H30N2O4/c1-17-4-2-5-18(14-17)27-15-20(26)22-11-8-21(9-12-22)7-6-19(25)23(16-21)10-3-13-24/h2,4-5,14,24H,3,6-13,15-16H2,1H3
• InChIKey: GWBFHSPBBFBNKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.845478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70178956
• LogD (pH = 7.4): 0.70178986
• Log P: 0.70178986
• 摩尔折射率: 103.5824 cm^3
• 极化性: 40.145065 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.06
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6