3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 649530
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C16H22N4O3/c1-10-8-18-12(11(2)13(10)23-3)9-20-14(21)16(19-15(20)22)4-6-17-7-5-16/h8,17H,4-7,9H2,1-3H3,(H,19,22)
• InChIKey: WYOAWQMZCFLWSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.283467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0577345
• LogD (pH = 7.4): -2.4741518
• Log P: -0.166615
• 摩尔折射率: 84.6181 cm^3
• 极化性: 32.734097 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 0.89
• LOG S: -2.28
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3