1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-5-phenylpentane-1,5-dione

• ChemBase编号: 752555
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C12(N(CCCN(C(=O)CCCC(=O)c3ccccc3)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-23-16-12-22(13-17-23)18-25(15-7-14-24(22)2)21(27)11-6-10-20(26)19-8-4-3-5-9-19/h3-5,8-9H,6-7,10-18H2,1-2H3
• InChIKey: KGELMMZOWCJYHB-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}-5-phenylpentane-1,5-dione
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-5-phenylpentane-1,5-dione
• 别名: 5-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-5-oxo-1-phenylpentan-1-one

理论计算性质

JChem

• Acid pKa: 16.127625
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8827636
• LogD (pH = 7.4): -0.35362974
• Log P: 1.2983885
• 摩尔折射率: 109.8269 cm^3
• 极化性: 42.653957 Å^3
• 极化表面积: 43.86 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: 2.88
• LOG S: -4.37
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5