(1R,2R,6S,7S)-4-[4-(1H-pyrazol-3-yl)benzoyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 586466
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C18H19N3O2/c22-18(12-3-1-11(2-4-12)15-7-8-19-20-15)21-9-13-14(10-21)17-6-5-16(13)23-17/h1-4,7-8,13-14,16-17H,5-6,9-10H2,(H,19,20)/t13-,14+,16+,17-
• InChIKey: RHRJARYMOWGEAM-ULAZLLGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6408838
• LogD (pH = 7.4): 1.6410306
• Log P: 1.6410325
• 摩尔折射率: 86.8967 cm^3
• 极化性: 34.151917 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.0
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2