(1S,5R)-6-(cyclobutylmethyl)-3-[(5-methoxy-1H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 551750
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)[C@@H]2CN(Cc3n[nH]c4c3cc(cc4)OC)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-17-7-8-19-18(9-17)20(23-22-19)13-24-11-15-5-6-16(12-24)25(21(15)26)10-14-3-2-4-14/h7-9,14-16H,2-6,10-13H2,1H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: UTBYMQSQWFREJU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(5-methoxy-1H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(5-methoxy-1H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(5-methoxy-1H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 12.078347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67009455
• LogD (pH = 7.4): 2.008906
• Log P: 2.1443207
• 摩尔折射率: 104.6445 cm^3
• 极化性: 41.64361 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.06
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5