9-(2,6-diaminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 564712
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)C3CN(CC3)C)CC2)cc(nc1N)N
• Canonical SMILES: CN1CCC(C1)N1CC2(CCC1=O)CCN(CC2)c1cc(N)nc(n1)N
• InChI: InChI=1S/C18H29N7O/c1-23-7-3-13(11-23)25-12-18(4-2-16(25)26)5-8-24(9-6-18)15-10-14(19)21-17(20)22-15/h10,13H,2-9,11-12H2,1H3,(H4,19,20,21,22)
• InChIKey: DMGVXPKTDSZBGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-diaminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,6-diaminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,6-diamino-4-pyrimidinyl)-2-(1-methyl-3-pyrrolidinyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 17.08249
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.8902714
• LogD (pH = 7.4): -0.8241699
• Log P: 0.21901822
• 摩尔折射率: 104.8725 cm^3
• 极化性: 38.300323 Å^3
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.31
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 2