3-{2-[cyclohexyl(methyl)amino]ethyl}-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 762569
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ncc[nH]1)CC2)CCN(C1CCCCC1)C
• Canonical SMILES: CN(C1CCCCC1)CCN1CC2(OC1=O)CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C20H33N5O2/c1-23(17-5-3-2-4-6-17)13-14-25-16-20(27-19(25)26)7-11-24(12-8-20)15-18-21-9-10-22-18/h9-10,17H,2-8,11-16H2,1H3,(H,21,22)
• InChIKey: ZKZCFSQKORLZAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2402778
• LogD (pH = 7.4): -0.84223074
• Log P: 1.3124894
• 摩尔折射率: 105.1823 cm^3
• 极化性: 41.220146 Å^3
• 极化表面积: 64.7 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: 1
• Log P: 2.33
• LOG S: -2.92
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 6