8-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 664791
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(ncc(CN2CCC3(CC(=O)NC3)CC2)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C16H25N5O/c1-2-5-17-15-18-9-13(10-19-15)11-21-6-3-16(4-7-21)8-14(22)20-12-16/h9-10H,2-8,11-12H2,1H3,(H,20,22)(H,17,18,19)
• InChIKey: MQVSAVVIHIUNEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.009881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1675417
• LogD (pH = 7.4): -0.41161624
• Log P: 0.23832533
• 摩尔折射率: 88.3418 cm^3
• 极化性: 33.05523 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.25
• LOG S: -2.94
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5