5-{2-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 402287
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C[C@@H]2[C@@H]([C@H](C1)CC2)OC)C
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C15H21N3O4/c1-17-14(20)11(6-16-15(17)21)5-12(19)18-7-9-3-4-10(8-18)13(9)22-2/h6,9-10,13H,3-5,7-8H2,1-2H3,(H,16,21)/t9-,10+,13+
• InChIKey: XBHPJRFJYZECHK-IWIIMEHWSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.55803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0152247
• LogD (pH = 7.4): -1.015519
• Log P: -1.0152208
• 摩尔折射率: 78.6112 cm^3
• 极化性: 30.344244 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.82
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 3