7-(cyclobutylmethyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 719928
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(CCn2c(ncc2)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)CCn1ccnc1C)CC1CCC1
• InChI: InChI=1S/C19H30N4O/c1-16-20-8-11-22(16)13-12-21-10-7-19(15-21)6-3-9-23(18(19)24)14-17-4-2-5-17/h8,11,17H,2-7,9-10,12-15H2,1H3
• InChIKey: OJCFRYHNGMUEEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[2-(2-methylimidazol-1-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8433316
• LogD (pH = 7.4): -0.9846441
• Log P: 1.3972161
• 摩尔折射率: 95.5252 cm^3
• 极化性: 36.997456 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5