N-[(6-hydroxypyrimidin-4-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 631037
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N1(C(C(=O)NCc2cc(ncn2)O)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1ncnc(c1)O)CCNCC2
• InChI: InChI=1S/C15H23N5O2/c1-20-9-15(2-4-16-5-3-15)7-12(20)14(22)17-8-11-6-13(21)19-10-18-11/h6,10,12,16H,2-5,7-9H2,1H3,(H,17,22)(H,18,19,21)
• InChIKey: CJKIHHHJPHUQOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(6-hydroxy-4-pyrimidinyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.69308
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.208647
• LogD (pH = 7.4): -3.9685159
• Log P: -0.6863893
• 摩尔折射率: 83.2269 cm^3
• 极化性: 32.223618 Å^3
• 极化表面积: 90.38 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: 6
• 质子供体: 3
• Log P: -2.47
• LOG S: -0.63
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 3