8-[(4-methoxy-2-methylphenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 681705
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(cc(cc1)OC)C)CCC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCCN(C2)Cc2ccc(cc2C)OC)CCC1=O
• InChI: InChI=1S/C22H34N2O3/c1-18-14-20(27-3)7-6-19(18)15-23-11-4-9-22(16-23)10-8-21(25)24(17-22)12-5-13-26-2/h6-7,14H,4-5,8-13,15-17H2,1-3H3
• InChIKey: GTLZESKLMMHKET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxy-2-methylphenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(4-methoxy-2-methylphenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-methoxy-2-methylbenzyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8192967
• LogD (pH = 7.4): 0.8210653
• Log P: 2.3238277
• 摩尔折射率: 109.0221 cm^3
• 极化性: 42.35807 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.22
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7