(1R,2R,6S,7S)-N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase编号: 658212
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)Nc1cc(nn1C1CCCCC1)C
• InChI: InChI=1S/C19H28N4O2/c1-12-9-18(23(21-12)13-5-3-2-4-6-13)20-19(24)22-10-14-15(11-22)17-8-7-16(14)25-17/h9,13-17H,2-8,10-11H2,1H3,(H,20,24)/t14-,15+,16+,17-
• InChIKey: KHZNYYVIODZXRU-ZYGGUILKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC传统名: (1R,2R,6S,7S)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• 别名: (1R*,2R*,6S*,7S*)-N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.203812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8045875
• LogD (pH = 7.4): 1.8050821
• Log P: 1.8050891
• 摩尔折射率: 106.6688 cm^3
• 极化性: 36.57399 Å^3
• 极化表面积: 59.39 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: 1.99
• LOG S: -3.41
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2