(1R,2R,6S,7S)-4-(5-methoxy-1H-indazole-3-carbonyl)-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 342219
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(n[nH]c2c1cc(cc2)OC)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C18H21N3O2/c1-23-12-4-5-16-13(7-12)17(20-19-16)18(22)21-8-14-10-2-3-11(6-10)15(14)9-21/h4-5,7,10-11,14-15H,2-3,6,8-9H2,1H3,(H,19,20)/t10-,11+,14-,15+
• InChIKey: JRXYZRQODDBHAU-HGSJOUDDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(5-methoxy-1H-indazole-3-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(5-methoxy-1H-indazole-3-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(5-methoxy-1H-indazol-3-yl)carbonyl]-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• Acid pKa: 10.401772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0493717
• LogD (pH = 7.4): 2.0489557
• Log P: 2.0493774
• 摩尔折射率: 87.6141 cm^3
• 极化性: 34.38696 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: 1.59
• LOG S: -2.83
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2