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

• ChemBase编号: 576391
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(cc(nn1C)c1ncccc1)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(nn1C)c1ccccn1
• InChI: InChI=1S/C18H21N5O2/c1-22-17(8-14(21-22)13-4-2-3-7-19-13)20-18(24)23-9-11-12(10-23)16-6-5-15(11)25-16/h2-4,7-8,11-12,15-16H,5-6,9-10H2,1H3,(H,20,24)/t11-,12+,15+,16-
• InChIKey: IHNJTDOZOWSFRL-CRJCFHLZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-N-[1-methyl-3-(pyridin-2-yl)-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-methyl-5-(pyridin-2-yl)pyrazol-3-yl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• 别名: (1R*,2R*,6S*,7S*)-N-(1-methyl-3-pyridin-2-yl-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: 13.139705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0756772
• LogD (pH = 7.4): 1.0757009
• Log P: 1.075702
• 摩尔折射率: 103.2984 cm^3
• 极化性: 36.374725 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.01
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2