4-[2-(2,3-dimethylphenoxy)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 537032
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C12(N(CCN(C1)CCOc1c(c(ccc1)C)C)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCOc1cccc(c1C)C)CCN2C
• InChI: InChI=1S/C21H33N3O2/c1-17-6-5-7-19(18(17)2)26-15-14-24-13-12-23(4)21(16-24)9-8-20(25)22(3)11-10-21/h5-7H,8-16H2,1-4H3
• InChIKey: YPJZCUHPQCLONJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3-dimethylphenoxy)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(2,3-dimethylphenoxy)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[2-(2,3-dimethylphenoxy)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.93937063
• LogD (pH = 7.4): 0.6906664
• Log P: 2.2242188
• 摩尔折射率: 106.2836 cm^3
• 极化性: 41.282433 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.95
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4