2-cyclopropyl-8-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 769600
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n12c(nc(cc1=O)CN1CC3(CN(C(=O)CC3)C3CC3)CCC1)c(ccc2)O
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)Cc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C21H26N4O3/c26-17-3-1-10-24-19(28)11-15(22-20(17)24)12-23-9-2-7-21(13-23)8-6-18(27)25(14-21)16-4-5-16/h1,3,10-11,16,26H,2,4-9,12-14H2
• InChIKey: SXAGDKYOBJDUQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.727731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4113904
• LogD (pH = 7.4): 0.2547546
• Log P: 0.66116655
• 摩尔折射率: 108.2054 cm^3
• 极化性: 40.349052 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.12
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 3