3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(1H-indazol-6-yl)benzamide

• ChemBase编号: 494302
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(Cc2cc(C(=O)Nc3cc4[nH]ncc4cc3)ccc2)C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: O=C(c1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N2)Nc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C21H23N5O/c27-21(24-17-5-4-16-10-22-25-20(16)9-17)15-3-1-2-14(8-15)11-26-12-18-6-7-19(13-26)23-18/h1-5,8-10,18-19,23H,6-7,11-13H2,(H,22,25)(H,24,27)/t18-,19+
• InChIKey: HRRIRAOLACWDHB-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(1H-indazol-6-yl)benzamide
• IUPAC传统名: 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(1H-indazol-6-yl)benzamide
• 别名: 3-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-ylmethyl]-N-1H-indazol-6-ylbenzamide

理论计算性质

JChem

• Acid pKa: 11.966304
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.91141933
• LogD (pH = 7.4): -0.3529819
• Log P: 2.2101243
• 摩尔折射率: 107.7861 cm^3
• 极化性: 41.75239 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.77
• LOG S: -4.2
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4