(1R,2R,6S,7S)-4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 353613
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)[C@@H]2O[C@H]3CC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C19H21N3O3/c1-24-12-4-2-3-11(7-12)18-13(8-20-21-18)19(23)22-9-14-15(10-22)17-6-5-16(14)25-17/h2-4,7-8,14-17H,5-6,9-10H2,1H3,(H,20,21)/t14-,15+,16+,17-
• InChIKey: PEKZGQZICYRJMG-ZYGGUILKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• Acid pKa: 10.618774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4833343
• LogD (pH = 7.4): 1.4831005
• Log P: 1.4833611
• 摩尔折射率: 93.3599 cm^3
• 极化性: 36.680683 Å^3
• 极化表面积: 67.45 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: 0.27
• LOG S: -3.21
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3