7-(2-hydroxyethyl)-2-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 616575
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C18H27N5O2/c1-19-15-13-4-2-5-14(13)20-17(21-15)23-9-7-18(12-23)6-3-8-22(10-11-24)16(18)25/h24H,2-12H2,1H3,(H,19,20,21)
• InChIKey: JRNOEJRTAYXTGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.51005775
• LogD (pH = 7.4): 0.8065155
• Log P: 1.0472095
• 摩尔折射率: 98.9668 cm^3
• 极化性: 36.11594 Å^3
• 极化表面积: 81.59 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: 2.51
• LOG S: -3.86
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4