8-(4-aminopyrimidin-2-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 780751
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(nc(ccn1)N)N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)c1nccc(n1)N
• InChI: InChI=1S/C18H25N7O/c19-15-3-7-21-17(23-15)25-8-1-5-18(12-25)6-2-16(26)24(11-18)9-4-14-10-20-13-22-14/h3,7,10,13H,1-2,4-6,8-9,11-12H2,(H,20,22)(H2,19,21,23)
• InChIKey: ZJCSCRTYCJTAGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-aminopyrimidin-2-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-aminopyrimidin-2-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-amino-2-pyrimidinyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.484414
• LogD (pH = 7.4): 0.32847214
• Log P: 0.56703544
• 摩尔折射率: 100.8635 cm^3
• 极化性: 37.255596 Å^3
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.89
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 4