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

• ChemBase编号: 609807
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C
• InChI: InChI=1S/C18H26N4O4/c1-13(23)21-5-3-18(4-6-21)7-15(17(24)25)22(12-18)10-14-8-19-16(11-26-2)20-9-14/h8-9,15H,3-7,10-12H2,1-2H3,(H,24,25)
• InChIKey: UIXVEQGWKIQGRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0641134
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.22938
• LogD (pH = 7.4): -3.2434273
• Log P: -3.229282
• 摩尔折射率: 95.3795 cm^3
• 极化性: 36.861233 Å^3
• 极化表面积: 95.86 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: 7
• 质子供体: 1
• Log P: -1.31
• LOG S: -4.1
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 5