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

• ChemBase编号: 388022
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(n[nH]c2c1cc(cc2)OC)C(=O)N1C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C19H23N3O2/c1-24-13-6-7-17-14(8-13)18(21-20-17)19(23)22-9-15-11-2-3-12(5-4-11)16(15)10-22/h6-8,11-12,15-16H,2-5,9-10H2,1H3,(H,20,21)/t11-,12+,15-,16+
• InChIKey: GGULIVIASCTJMK-HMEQZMJYSA-N

名称和登记号

名称

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

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): 2.4939404
• LogD (pH = 7.4): 2.4935243
• Log P: 2.493946
• 摩尔折射率: 92.2151 cm^3
• 极化性: 36.22909 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: 2.16
• LOG S: -3.42
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2