3-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 612051
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)CCc1c(nc(nc1C)O)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C19H29N5O3/c1-13-15(14(2)22-18(27)21-13)5-6-16(25)24-11-7-19(8-12-24)17(26)20-9-4-10-23(19)3/h4-12H2,1-3H3,(H,20,26)(H,21,22,27)
• InChIKey: YRSPZPBXIULMHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.278034
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7857041
• LogD (pH = 7.4): -1.0655696
• Log P: -0.5514722
• 摩尔折射率: 102.5472 cm^3
• 极化性: 39.144848 Å^3
• 极化表面积: 98.66 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: 2
• Log P: -1.63
• LOG S: -1.85
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 3