8-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 757576
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1n(ccn1)C)CC2)CCOc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)Cc1nccn1C
• InChI: InChI=1S/C20H26N4O3/c1-22-12-9-21-18(22)15-23-10-7-20(8-11-23)16-24(19(25)27-20)13-14-26-17-5-3-2-4-6-17/h2-6,9,12H,7-8,10-11,13-16H2,1H3
• InChIKey: KWAJBCMQNHSCFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1-methylimidazol-2-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-phenoxyethyl)-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): 0.033429448
• LogD (pH = 7.4): 1.238516
• Log P: 1.3623
• 摩尔折射率: 101.5979 cm^3
• 极化性: 39.569218 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.83
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6