(1R,2S,6R,7S)-4-(5-methyl-1H-indazole-3-carbonyl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 580649
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(c1n[nH]c2c1cc(C)cc2)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C19H23N3O/c1-11-2-7-17-14(8-11)18(21-20-17)19(23)22-9-15-12-3-4-13(6-5-12)16(15)10-22/h2,7-8,12-13,15-16H,3-6,9-10H2,1H3,(H,20,21)/t12-,13+,15-,16+
• InChIKey: SNPOJFLGSDLAPP-SDSIWUNFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-(5-methyl-1H-indazole-3-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-(5-methyl-1H-indazole-3-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-[(5-methyl-1H-indazol-3-yl)carbonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• Acid pKa: 10.388858
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1650329
• LogD (pH = 7.4): 3.1646042
• Log P: 3.1650386
• 摩尔折射率: 90.7931 cm^3
• 极化性: 35.484818 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.76
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1