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

• ChemBase编号: 717227
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(Cc1n(ccn1)C)CC2
• Canonical SMILES: O=C1OC2(CN1CC(c1ccccc1)C)CCN(CC2)Cc1nccn1C
• InChI: InChI=1S/C21H28N4O2/c1-17(18-6-4-3-5-7-18)14-25-16-21(27-20(25)26)8-11-24(12-9-21)15-19-22-10-13-23(19)2/h3-7,10,13,17H,8-9,11-12,14-16H2,1-2H3
• InChIKey: CRZMFCOJPVZSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1-methylimidazol-2-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-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): 0.767487
• LogD (pH = 7.4): 1.9725735
• Log P: 2.0963576
• 摩尔折射率: 104.8849 cm^3
• 极化性: 40.72127 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.35
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5