3-methyl-7-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 785337
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CCn1c(ncc1)C)CCC2)C
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)CCn1ccnc1C
• InChI: InChI=1S/C15H22N4O3/c1-12-16-6-9-18(12)8-4-13(20)19-7-3-5-15(11-19)10-17(2)14(21)22-15/h6,9H,3-5,7-8,10-11H2,1-2H3
• InChIKey: OXHIQAXOXXXKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[3-(2-methylimidazol-1-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3729095
• LogD (pH = 7.4): -0.6041539
• Log P: -0.36043954
• 摩尔折射率: 79.7955 cm^3
• 极化性: 30.883507 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.55
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3