4-[(4-tert-butylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 624795
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: C12(N(CCN(C1)Cc1ccc(C(C)(C)C)cc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H35N3O/c1-21(2,3)19-8-6-18(7-9-19)16-25-15-14-24(5)22(17-25)11-10-20(26)23(4)13-12-22/h6-9H,10-17H2,1-5H3
• InChIKey: LBJIRMUCPMXQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-tert-butylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(4-tert-butylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(4-tert-butylbenzyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41418824
• LogD (pH = 7.4): 1.150486
• Log P: 2.8228557
• 摩尔折射率: 108.9275 cm^3
• 极化性: 42.538963 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.34
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3