8-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 357063
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCn1c(ncc1)CC)CC2)CC1OCCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC2(CC1)CC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C21H32N4O3/c1-2-18-22-8-12-23(18)9-5-19(26)24-10-6-21(7-11-24)14-20(27)25(16-21)15-17-4-3-13-28-17/h8,12,17H,2-7,9-11,13-16H2,1H3
• InChIKey: DADGXJVATARLAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[3-(2-ethylimidazol-1-yl)propanoyl]-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-(tetrahydro-2-furanylmethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8779337
• LogD (pH = 7.4): -0.08091831
• Log P: 0.11602171
• 摩尔折射率: 106.1925 cm^3
• 极化性: 41.164104 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.51
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6