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

• ChemBase编号: 767870
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: C1(=O)N(CC2(O1)CCN(c1nc(ncc1)N)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)c1ccnc(n1)N)C)C
• InChI: InChI=1S/C19H32N6O2/c1-15(2)13-23(3)9-4-10-25-14-19(27-18(25)26)6-11-24(12-7-19)16-5-8-21-17(20)22-16/h5,8,15H,4,6-7,9-14H2,1-3H3,(H2,20,21,22)
• InChIKey: ZJBJNAQXSKBFCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-aminopyrimidin-4-yl)-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-aminopyrimidin-4-yl)-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-aminopyrimidin-4-yl)-3-{3-[isobutyl(methyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.831089
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2301881
• LogD (pH = 7.4): -1.2889658
• Log P: 1.5502397
• 摩尔折射率: 108.006 cm^3
• 极化性: 40.424896 Å^3
• 极化表面积: 87.82 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: 1
• Log P: 2.03
• LOG S: -2.67
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 7