1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-(3-methoxy-4-methylphenyl)propan-1-one

• ChemBase编号: 716409
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)CCc2cc(c(cc2)C)OC)CC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCC3(CC2)CN(C)CCN3C)ccc1C
• InChI: InChI=1S/C21H33N3O2/c1-17-5-6-18(15-19(17)26-4)7-8-20(25)24-11-9-21(10-12-24)16-22(2)13-14-23(21)3/h5-6,15H,7-14,16H2,1-4H3
• InChIKey: IOBUWICZTUFMOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-(3-methoxy-4-methylphenyl)propan-1-one
• IUPAC传统名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-(3-methoxy-4-methylphenyl)propan-1-one
• 别名: 9-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.347859
• LogD (pH = 7.4): 0.2551834
• Log P: 1.8494169
• 摩尔折射率: 106.4774 cm^3
• 极化性: 41.35794 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.83
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4