4-[(2,5-dimethylphenyl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 517725
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C12(N(CCN(C1)Cc1c(ccc(c1)C)C)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1cc(C)ccc1C
• InChI: InChI=1S/C22H35N3O2/c1-18-5-6-19(2)20(15-18)16-24-12-11-23(3)22(17-24)8-7-21(26)25(10-9-22)13-14-27-4/h5-6,15H,7-14,16-17H2,1-4H3
• InChIKey: QPQQIAGORMEFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-dimethylphenyl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(2,5-dimethylphenyl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(2,5-dimethylbenzyl)-9-(2-methoxyethyl)-1-methyl-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): -1.0396023
• LogD (pH = 7.4): 0.45223162
• Log P: 2.2576668
• 摩尔折射率: 111.3875 cm^3
• 极化性: 43.13715 Å^3
• 极化表面积: 36.02 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: 2.21
• LOG S: -3.81
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5