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

• ChemBase编号: 351995
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(NC(=O)c2cc(CN3C[C@@H]4N[C@H](C3)CC4)ccc2)n(ncc1)C
• Canonical SMILES: O=C(c1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N2)Nc1ccnn1C
• InChI: InChI=1S/C18H23N5O/c1-22-17(7-8-19-22)21-18(24)14-4-2-3-13(9-14)10-23-11-15-5-6-16(12-23)20-15/h2-4,7-9,15-16,20H,5-6,10-12H2,1H3,(H,21,24)/t15-,16+
• InChIKey: HKUIZYMLPZXYMN-IYBDPMFKSA-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-(1-methyl-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(2-methylpyrazol-3-yl)benzamide
• 别名: 3-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-ylmethyl]-N-(1-methyl-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.983819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7173777
• LogD (pH = 7.4): -1.1589801
• Log P: 1.5130817
• 摩尔折射率: 105.9277 cm^3
• 极化性: 35.98849 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 1.22
• LOG S: -2.61
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4