4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 581453
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: N1(c2c(C(=O)O)cncn2)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: OC(=O)c1cncnc1N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C14H17N3O2/c18-14(19)10-4-15-7-16-13(10)17-5-11-8-1-2-9(3-8)12(11)6-17/h4,7-9,11-12H,1-3,5-6H2,(H,18,19)/t8-,9+,11-,12+
• InChIKey: IXBPKYNVHDMCGV-SKWLPYGWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyrimidine-5-carboxylic acid
• 别名: 4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4660974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22926836
• LogD (pH = 7.4): -1.2876278
• Log P: 0.54245347
• 摩尔折射率: 71.2986 cm^3
• 极化性: 26.429577 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 2.1
• LOG S: -3.48
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2