2-acetyl-8-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 408479
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cnc(nc1)NCCC)CC2)C(=O)C
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H29N5O3/c1-3-6-20-18-21-10-15(11-22-18)12-23-7-4-19(5-8-23)9-16(17(26)27)24(13-19)14(2)25/h10-11,16H,3-9,12-13H2,1-2H3,(H,26,27)(H,20,21,22)
• InChIKey: CQEXEWBOAZSFOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-{[2-(propylamino)-5-pyrimidinyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4392982
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3985763
• LogD (pH = 7.4): -2.468362
• Log P: -2.398693
• 摩尔折射率: 103.7141 cm^3
• 极化性: 39.128174 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.32
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 6