8-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 510396
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCn1c(ncc1)CC)CCC2)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C17H26N4O3/c1-3-14-18-8-12-20(14)10-5-15(22)21-9-4-6-17(7-11-21)13-19(2)16(23)24-17/h8,12H,3-7,9-11,13H2,1-2H3
• InChIKey: BISYJRBQVADDDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[3-(2-ethylimidazol-1-yl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.593899
• LogD (pH = 7.4): 0.20311603
• Log P: 0.40005603
• 摩尔折射率: 89.2878 cm^3
• 极化性: 34.545586 Å^3
• 极化表面积: 67.67 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: 0.56
• LOG S: -2.12
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4