1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 743308
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: C12(N(CCCN(C(=O)CCn3c(ncc3)CC)C1)C)CCN(CC2)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C19H33N5O/c1-4-17-20-9-15-23(17)12-6-18(25)24-11-5-10-22(3)19(16-24)7-13-21(2)14-8-19/h9,15H,4-8,10-14,16H2,1-3H3
• InChIKey: DQKWFQIGKNYPKO-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}-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: 11-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.5420265
• LogD (pH = 7.4): -2.097963
• Log P: 0.115112156
• 摩尔折射率: 101.6329 cm^3
• 极化性: 39.33256 Å^3
• 极化表面积: 44.61 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: 1.45
• LOG S: -2.97
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4