3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-1-one

• ChemBase编号: 554451
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C16H23N3O2/c1-9-10(2)17-18-13(9)3-6-16(20)19-7-11-12(8-19)15-5-4-14(11)21-15/h11-12,14-15H,3-8H2,1-2H3,(H,17,18)/t11-,12+,14+,15-
• InChIKey: VXJWJWRFHVUFRB-IKARSPCKSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]propan-1-one
• 别名: (1R*,2R*,6S*,7S*)-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.09
• 极化表面积: 58.22 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6193504
• LogD (pH = 7.4): 0.61958647
• Log P: 0.61958945
• 摩尔折射率: 80.552 cm^3
• 极化性: 30.651684 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3