(1S,5R)-6-benzyl-3-(5-methyl-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 408116
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-15-7-10-20-19(11-15)21(25-24-20)23(29)26-13-17-8-9-18(14-26)27(22(17)28)12-16-5-3-2-4-6-16/h2-7,10-11,17-18H,8-9,12-14H2,1H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: HOUAKPFMDWIPOE-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.38704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9757087
• LogD (pH = 7.4): 2.9752784
• Log P: 2.9757147
• 摩尔折射率: 111.7714 cm^3
• 极化性: 43.32501 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.49
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3