(1R,2R,6S,7S)-4-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 735854
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)c2c3c(nc(c2)C2CC2)onc3C)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(c1cc(nc2c1c(C)no2)C1CC1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C19H21N3O3/c1-9-17-11(6-14(10-2-3-10)20-18(17)25-21-9)19(23)22-7-12-13(8-22)16-5-4-15(12)24-16/h6,10,12-13,15-16H,2-5,7-8H2,1H3/t12-,13+,15+,16-
• InChIKey: IPYOYQQLMWZBDT-UPUJQMMVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(6-cyclopropyl-3-methylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.87952054
• LogD (pH = 7.4): 0.8795222
• Log P: 0.8795222
• 摩尔折射率: 90.5927 cm^3
• 极化性: 34.867363 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.13
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 2