1,7'-dimethyl-3',4',5',6',7',8'-hexahydro-1'H-spiro[piperidine-4,2'-pyrido[3,4-d]pyrimidine]-4'-one

• ChemBase编号: 244997
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: C12=C(NC3(NC1=O)CCN(CC3)C)CN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)NC1=C(C(=O)N2)CCN(C1)C
• InChI: InChI=1S/C13H22N4O/c1-16-7-4-13(5-8-16)14-11-9-17(2)6-3-10(11)12(18)15-13/h14H,3-9H2,1-2H3,(H,15,18)
• InChIKey: ORSVCYWWCJMIQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7'-dimethyl-3',4',5',6',7',8'-hexahydro-1'H-spiro[piperidine-4,2'-pyrido[3,4-d]pyrimidine]-4'-one
• IUPAC传统名: 1,7'-dimethyl-3',5',6',8'-tetrahydro-1'H-spiro[piperidine-4,2'-pyrido[3,4-d]pyrimidine]-4'-one
• 别名: 1,7'-dimethyl-5',6',7',8'-tetrahydro-1'H-spiro[piperidine-4,2'-pyrido[3,4-d]pyrimidin]-4'(3'H)-one

登记号

• MDL号: MFCD06385035
• PubChem SID: 164300907
• PubChem CID: 2997888

理论计算性质

• Acid pKa: 12.1312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.324361
• LogD (pH = 7.4): -1.9351723
• Log P: -0.41275278
• 摩尔折射率: 71.9651 cm^3
• 极化性: 27.644499 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.834

产品相关信息

• 纯度: 95%