(1S,6R)-9-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 691838
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C18H22N4O/c23-18-10-16-6-7-17(11-19-18)22(16)13-15-5-2-1-4-14(15)12-21-9-3-8-20-21/h1-5,8-9,16-17H,6-7,10-13H2,(H,19,23)/t16-,17+/m1/s1
• InChIKey: HWSMOZWUXORZEN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.289655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.720252
• LogD (pH = 7.4): -0.20741482
• Log P: 1.5525119
• 摩尔折射率: 100.532 cm^3
• 极化性: 34.49517 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.72
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4