1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(4-methoxyphenoxy)ethan-1-one

• ChemBase编号: 561403
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C12(N(CCCN(C(=O)COc3ccc(cc3)OC)C1)C)CCN(CC2)C
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C20H31N3O3/c1-21-13-9-20(10-14-21)16-23(12-4-11-22(20)2)19(24)15-26-18-7-5-17(25-3)6-8-18/h5-8H,4,9-16H2,1-3H3
• InChIKey: VXUOHMVQAOSCOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(4-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(4-methoxyphenoxy)ethanone
• 别名: 11-[(4-methoxyphenoxy)acetyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 16.569166
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9522798
• LogD (pH = 7.4): -1.2925797
• Log P: 0.6339503
• 摩尔折射率: 102.9408 cm^3
• 极化性: 40.26562 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.77
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4