3-{3-[methyl(2-methylpropyl)amino]propyl}-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 471388
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc(oc1)C)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)Cc1coc(n1)C)C)C
• InChI: InChI=1S/C20H34N4O3/c1-16(2)12-22(4)8-5-9-24-15-20(27-19(24)25)6-10-23(11-7-20)13-18-14-26-17(3)21-18/h14,16H,5-13,15H2,1-4H3
• InChIKey: QDPSHSRFWKWTQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[isobutyl(methyl)amino]propyl}-8-[(2-methyl-1,3-oxazol-4-yl)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): -3.870235
• LogD (pH = 7.4): -1.7015568
• Log P: 1.0092134
• 摩尔折射率: 105.1238 cm^3
• 极化性: 41.043064 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.43
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 8