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

• ChemBase编号: 595096
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)Cc2c(O)cccc2)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)Cc1ccccc1O)C
• InChI: InChI=1S/C18H27N3O2/c1-19-11-12-20(2)18(14-19)7-9-21(10-8-18)17(23)13-15-5-3-4-6-16(15)22/h3-6,22H,7-14H2,1-2H3
• InChIKey: MRWOPBXLJRLKRY-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}-2-(2-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(2-hydroxyphenyl)ethanone
• 别名: 2-[2-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)-2-oxoethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.463309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4476407
• LogD (pH = 7.4): -0.84618914
• Log P: 0.2787758
• 摩尔折射率: 92.3529 cm^3
• 极化性: 35.832523 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.55
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2