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

• ChemBase编号: 540485
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C1(=O)N(CC2(O1)CCN(c1ncccn1)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)c1ncccn1)C)C
• InChI: InChI=1S/C19H31N5O2/c1-16(2)14-22(3)10-5-11-24-15-19(26-18(24)25)6-12-23(13-7-19)17-20-8-4-9-21-17/h4,8-9,16H,5-7,10-15H2,1-3H3
• InChIKey: VUTGLLXRWRAQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(pyrimidin-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(pyrimidin-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[isobutyl(methyl)amino]propyl}-8-pyrimidin-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6814864
• LogD (pH = 7.4): -0.80630654
• Log P: 1.7847081
• 摩尔折射率: 102.9921 cm^3
• 极化性: 39.280468 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.47
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7