(1R,6S)-N-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 668292
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(NC(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)n(ncc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1nccc1NC(=O)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C20H27N5O2/c1-23-16-7-8-17(23)14-24(12-10-16)20(26)22-19-9-11-21-25(19)13-15-5-3-4-6-18(15)27-2/h3-6,9,11,16-17H,7-8,10,12-14H2,1-2H3,(H,22,26)/t16-,17+/m0/s1
• InChIKey: DDANXRAYRAEEQK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-N-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-N-{2-[(2-methoxyphenyl)methyl]pyrazol-3-yl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-N-[1-(2-methoxybenzyl)-1H-pyrazol-5-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.201314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.306089
• LogD (pH = 7.4): 0.3314384
• Log P: 1.8411267
• 摩尔折射率: 116.4205 cm^3
• 极化性: 39.990402 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 1.75
• LOG S: -3.39
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4