9-(2-methoxyethyl)-1-methyl-4-(2-phenoxyethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 731884
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C12(N(CCN(C1)CCOc1ccccc1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCOc1ccccc1)CCN2C
• InChI: InChI=1S/C21H33N3O3/c1-22-12-13-23(14-17-27-19-6-4-3-5-7-19)18-21(22)9-8-20(25)24(11-10-21)15-16-26-2/h3-7H,8-18H2,1-2H3
• InChIKey: OXKPOLZKUGQWNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-(2-phenoxyethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-(2-phenoxyethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-(2-phenoxyethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9796246
• LogD (pH = 7.4): -0.32582042
• Log P: 1.1504005
• 摩尔折射率: 107.2447 cm^3
• 极化性: 42.12488 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.29
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7