2-[2-(butan-2-yl)phenoxy]-1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 650842
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)COc2c(C(CC)C)cccc2)CC1
• Canonical SMILES: CCC(c1ccccc1OCC(=O)N1CCC2(CC1)CN(C)CCN2C)C
• InChI: InChI=1S/C22H35N3O2/c1-5-18(2)19-8-6-7-9-20(19)27-16-21(26)25-12-10-22(11-13-25)17-23(3)14-15-24(22)4/h6-9,18H,5,10-17H2,1-4H3
• InChIKey: DYYOJWHKOUUBBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(butan-2-yl)phenoxy]-1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-[2-(sec-butyl)phenoxy]ethanone
• 别名: 9-[(2-sec-butylphenoxy)acetyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 16.584967
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7760359
• LogD (pH = 7.4): 0.8270065
• Log P: 2.4212396
• 摩尔折射率: 110.404 cm^3
• 极化性: 43.201965 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.46
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5