8-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 691420
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1n(c3ccc(cc3)OC)ccn1)CC2)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H24N4O3/c1-21-14-19(26-18(21)24)7-10-22(11-8-19)13-17-20-9-12-23(17)15-3-5-16(25-2)6-4-15/h3-6,9,12H,7-8,10-11,13-14H2,1-2H3
• InChIKey: YAQBPTLORIHBGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22804432
• LogD (pH = 7.4): 1.0781428
• Log P: 1.2185377
• 摩尔折射率: 107.6058 cm^3
• 极化性: 38.472843 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.04
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4