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

• ChemBase编号: 616661
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: C1(=O)N(CC2(O1)CCN(c1nc(ncc1)N)CC2)CCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)c1ccnc(n1)N)CCc1ccccc1
• InChI: InChI=1S/C22H30N6O2/c1-26(12-8-18-5-3-2-4-6-18)15-16-28-17-22(30-21(28)29)9-13-27(14-10-22)19-7-11-24-20(23)25-19/h2-7,11H,8-10,12-17H2,1H3,(H2,23,24,25)
• InChIKey: PSCUSMWHODUYAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-aminopyrimidin-4-yl)-3-{2-[methyl(2-phenylethyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-aminopyrimidin-4-yl)-3-{2-[methyl(2-phenylethyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-aminopyrimidin-4-yl)-3-{2-[methyl(2-phenylethyl)amino]ethyl}-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): -1.9286567
• LogD (pH = 7.4): 0.89168274
• Log P: 2.2591112
• 摩尔折射率: 118.764 cm^3
• 极化性: 44.40614 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: 2.47
• LOG S: -3.29
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 7