5-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-ylmethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 734382
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1C[C@@H]2[C@@H]([C@@H]3O[C@H]2CC3)C1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CN1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C13H17N3O3/c17-12-7(3-14-13(18)15-12)4-16-5-8-9(6-16)11-2-1-10(8)19-11/h3,8-11H,1-2,4-6H2,(H2,14,15,17,18)/t8-,9+,10+,11-
• InChIKey: LAHDEWQPBQLWMA-CKIJPRSSSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylmethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.895542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3522124
• LogD (pH = 7.4): -2.9844215
• Log P: -1.5946
• 摩尔折射率: 67.3432 cm^3
• 极化性: 26.219025 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.49
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 2