3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(trimethyl-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 639623
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c(n(nc1C)C)C)NC(=O)c1cc(CN2C[C@@H]3N[C@H](C2)CC3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N2)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H27N5O/c1-13-19(14(2)24(3)23-13)22-20(26)16-6-4-5-15(9-16)10-25-11-17-7-8-18(12-25)21-17/h4-6,9,17-18,21H,7-8,10-12H2,1-3H3,(H,22,26)/t17-,18+
• InChIKey: JLAOWVCCECYELT-HDICACEKSA-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-(trimethyl-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(trimethylpyrazol-4-yl)benzamide
• 别名: 3-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-ylmethyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.547656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4764163
• LogD (pH = 7.4): -0.91735053
• Log P: 1.7547222
• 摩尔折射率: 116.4156 cm^3
• 极化性: 39.51272 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: 0.46
• LOG S: -2.17
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4